Found 74 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM16839
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES OCCC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O |r,wU:12.14,16.17,TLB:13:12:8.7:10.11,THB:3:5:8.7:10.11,(8.58,-11.96,;9.91,-11.19,;11.25,-11.96,;12.58,-11.19,;13.91,-11.96,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,)| Show InChI InChI=1S/C26H28Cl2N4O6/c27-18-12-29-13-19(28)22(18)24(35)30-16-5-1-14(2-6-16)11-20(26(37)38)31-25(36)23-15-3-7-17(8-4-15)32(23)21(34)9-10-33/h1-2,5-6,12-13,15,17,20,23,33H,3-4,7-11H2,(H,30,35)(H,31,36)(H,37,38)/t15?,17?,20-,23-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM16843
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)CCc1ccccc1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;13.91,-11.96,;11.25,-11.96,;11.25,-13.5,;9.91,-14.27,;8.58,-13.5,;7.25,-14.27,;7.25,-15.81,;8.58,-16.58,;9.91,-15.81,)| Show InChI InChI=1S/C32H32Cl2N4O5/c33-24-17-35-18-25(34)28(24)30(40)36-22-11-6-20(7-12-22)16-26(32(42)43)37-31(41)29-21-9-13-23(14-10-21)38(29)27(39)15-8-19-4-2-1-3-5-19/h1-7,11-12,17-18,21,23,26,29H,8-10,13-16H2,(H,36,40)(H,37,41)(H,42,43)/t21?,23?,26-,29-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | 7.4 | 22 |
Johnson & Johnson Pharmaceutical
| Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA.... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM16855
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES COc1ccc(CCC(=O)N2C3CCC(CC3)[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)cc1 |r,wU:17.19,21.22,TLB:18:17:13.12:15.16,THB:8:10:13.12:15.16,(5.91,-18.12,;5.91,-16.58,;7.25,-15.81,;7.25,-14.27,;8.58,-13.5,;9.91,-14.27,;11.25,-13.5,;11.25,-11.96,;12.58,-11.19,;13.91,-11.96,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,;9.91,-15.81,;8.58,-16.58,)| Show InChI InChI=1S/C33H34Cl2N4O6/c1-45-24-13-4-19(5-14-24)6-15-28(40)39-23-11-7-21(8-12-23)30(39)32(42)38-27(33(43)44)16-20-2-9-22(10-3-20)37-31(41)29-25(34)17-36-18-26(29)35/h2-5,9-10,13-14,17-18,21,23,27,30H,6-8,11-12,15-16H2,1H3,(H,37,41)(H,38,42)(H,43,44)/t21?,23?,27-,30-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA.... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM16852
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)Cc1ccncc1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;13.91,-11.96,;11.25,-11.96,;11.25,-13.5,;9.91,-14.27,;9.91,-15.81,;11.25,-16.58,;12.58,-15.81,;12.58,-14.27,)| Show InChI InChI=1S/C30H29Cl2N5O5/c31-22-15-34-16-23(32)26(22)28(39)35-20-5-1-17(2-6-20)13-24(30(41)42)36-29(40)27-19-3-7-21(8-4-19)37(27)25(38)14-18-9-11-33-12-10-18/h1-2,5-6,9-12,15-16,19,21,24,27H,3-4,7-8,13-14H2,(H,35,39)(H,36,40)(H,41,42)/t19?,21?,24-,27-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA.... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM16839
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES OCCC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O |r,wU:12.14,16.17,TLB:13:12:8.7:10.11,THB:3:5:8.7:10.11,(8.58,-11.96,;9.91,-11.19,;11.25,-11.96,;12.58,-11.19,;13.91,-11.96,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,)| Show InChI InChI=1S/C26H28Cl2N4O6/c27-18-12-29-13-19(28)22(18)24(35)30-16-5-1-14(2-6-16)11-20(26(37)38)31-25(36)23-15-3-7-17(8-4-15)32(23)21(34)9-10-33/h1-2,5-6,12-13,15,17,20,23,33H,3-4,7-11H2,(H,30,35)(H,31,36)(H,37,38)/t15?,17?,20-,23-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | 7.4 | 22 |
Johnson & Johnson Pharmaceutical
| Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA.... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM16853
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)CCc1ccccc1F |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;13.91,-11.96,;11.25,-11.96,;11.25,-13.5,;9.91,-14.27,;9.91,-15.81,;8.58,-16.58,;7.25,-15.81,;7.25,-14.27,;8.58,-13.5,;8.58,-11.96,)| Show InChI InChI=1S/C32H31Cl2FN4O5/c33-23-16-36-17-24(34)28(23)30(41)37-21-10-5-18(6-11-21)15-26(32(43)44)38-31(42)29-20-7-12-22(13-8-20)39(29)27(40)14-9-19-3-1-2-4-25(19)35/h1-6,10-11,16-17,20,22,26,29H,7-9,12-15H2,(H,37,41)(H,38,42)(H,43,44)/t20?,22?,26-,29-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA.... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM16845
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)Cc1ccsc1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;13.91,-11.96,;11.25,-11.96,;11.25,-13.5,;10,-14.41,;10.48,-15.87,;12.02,-15.87,;12.49,-14.41,)| Show InChI InChI=1S/C29H28Cl2N4O5S/c30-21-13-32-14-22(31)25(21)27(37)33-19-5-1-16(2-6-19)11-23(29(39)40)34-28(38)26-18-3-7-20(8-4-18)35(26)24(36)12-17-9-10-41-15-17/h1-2,5-6,9-10,13-15,18,20,23,26H,3-4,7-8,11-12H2,(H,33,37)(H,34,38)(H,39,40)/t18?,20?,23-,26-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | 7.4 | 22 |
Johnson & Johnson Pharmaceutical
| Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA.... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM16833
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES CC(C)CCC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O |r,wU:14.16,18.19,TLB:15:14:10.9:12.13,THB:5:7:10.9:12.13,(7.83,-12.52,;9.31,-12.92,;9.71,-14.41,;10.4,-11.83,;11.89,-12.23,;12.98,-11.14,;14.47,-11.54,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,)| Show InChI InChI=1S/C29H34Cl2N4O5/c1-16(2)3-12-24(36)35-20-10-6-18(7-11-20)26(35)28(38)34-23(29(39)40)13-17-4-8-19(9-5-17)33-27(37)25-21(30)14-32-15-22(25)31/h4-5,8-9,14-16,18,20,23,26H,3,6-7,10-13H2,1-2H3,(H,33,37)(H,34,38)(H,39,40)/t18?,20?,23-,26-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | 7.4 | 22 |
Johnson & Johnson Pharmaceutical
| Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA.... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM16858
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)CSc1ccncc1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;13.91,-11.96,;11.25,-11.96,;11.25,-13.5,;9.91,-14.27,;8.58,-13.5,;7.25,-14.27,;7.25,-15.81,;8.58,-16.58,;9.91,-15.81,)| Show InChI InChI=1S/C30H29Cl2N5O5S/c31-22-14-34-15-23(32)26(22)28(39)35-19-5-1-17(2-6-19)13-24(30(41)42)36-29(40)27-18-3-7-20(8-4-18)37(27)25(38)16-43-21-9-11-33-12-10-21/h1-2,5-6,9-12,14-15,18,20,24,27H,3-4,7-8,13,16H2,(H,35,39)(H,36,40)(H,41,42)/t18?,20?,24-,27-/m0/s1 | PDB
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| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA.... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM16858
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)CSc1ccncc1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;13.91,-11.96,;11.25,-11.96,;11.25,-13.5,;9.91,-14.27,;8.58,-13.5,;7.25,-14.27,;7.25,-15.81,;8.58,-16.58,;9.91,-15.81,)| Show InChI InChI=1S/C30H29Cl2N5O5S/c31-22-14-34-15-23(32)26(22)28(39)35-19-5-1-17(2-6-19)13-24(30(41)42)36-29(40)27-18-3-7-20(8-4-18)37(27)25(38)16-43-21-9-11-33-12-10-21/h1-2,5-6,9-12,14-15,18,20,24,27H,3-4,7-8,13,16H2,(H,35,39)(H,36,40)(H,41,42)/t18?,20?,24-,27-/m0/s1 | PDB
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| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM16855
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES COc1ccc(CCC(=O)N2C3CCC(CC3)[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)cc1 |r,wU:17.19,21.22,TLB:18:17:13.12:15.16,THB:8:10:13.12:15.16,(5.91,-18.12,;5.91,-16.58,;7.25,-15.81,;7.25,-14.27,;8.58,-13.5,;9.91,-14.27,;11.25,-13.5,;11.25,-11.96,;12.58,-11.19,;13.91,-11.96,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,;9.91,-15.81,;8.58,-16.58,)| Show InChI InChI=1S/C33H34Cl2N4O6/c1-45-24-13-4-19(5-14-24)6-15-28(40)39-23-11-7-21(8-12-23)30(39)32(42)38-27(33(43)44)16-20-2-9-22(10-3-20)37-31(41)29-25(34)17-36-18-26(29)35/h2-5,9-10,13-14,17-18,21,23,27,30H,6-8,11-12,15-16H2,1H3,(H,37,41)(H,38,42)(H,43,44)/t21?,23?,27-,30-/m0/s1 | PDB
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| PC cid
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| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM16843
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)CCc1ccccc1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;13.91,-11.96,;11.25,-11.96,;11.25,-13.5,;9.91,-14.27,;8.58,-13.5,;7.25,-14.27,;7.25,-15.81,;8.58,-16.58,;9.91,-15.81,)| Show InChI InChI=1S/C32H32Cl2N4O5/c33-24-17-35-18-25(34)28(24)30(40)36-22-11-6-20(7-12-22)16-26(32(42)43)37-31(41)29-21-9-13-23(14-10-21)38(29)27(39)15-8-19-4-2-1-3-5-19/h1-7,11-12,17-18,21,23,26,29H,8-10,13-16H2,(H,36,40)(H,37,41)(H,42,43)/t21?,23?,26-,29-/m0/s1 | PDB
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| PC cid
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| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM16847
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES COc1ccc(CC(=O)N2C3CCC(CC3)[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)cc1 |r,wU:16.18,20.21,TLB:17:16:12.11:14.15,THB:7:9:12.11:14.15,(12.56,-18.9,;11.23,-18.12,;11.24,-16.58,;9.91,-15.81,;9.91,-14.27,;11.25,-13.5,;11.25,-11.96,;12.58,-11.19,;13.91,-11.96,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,;12.58,-14.28,;12.57,-15.82,)| Show InChI InChI=1S/C32H32Cl2N4O6/c1-44-23-12-4-19(5-13-23)15-27(39)38-22-10-6-20(7-11-22)29(38)31(41)37-26(32(42)43)14-18-2-8-21(9-3-18)36-30(40)28-24(33)16-35-17-25(28)34/h2-5,8-9,12-13,16-17,20,22,26,29H,6-7,10-11,14-15H2,1H3,(H,36,40)(H,37,41)(H,42,43)/t20?,22?,26-,29-/m0/s1 | PDB
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| PC cid
PC sid
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| n/a | n/a | 8 | n/a | n/a | n/a | n/a | 7.4 | 22 |
Johnson & Johnson Pharmaceutical
| Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA.... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM16841
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES COCCC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O |r,wU:13.15,17.18,TLB:14:13:9.8:11.12,THB:4:6:9.8:11.12,(7.25,-11.19,;8.58,-11.96,;9.91,-11.19,;11.25,-11.96,;12.58,-11.19,;13.91,-11.96,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,)| Show InChI InChI=1S/C27H30Cl2N4O6/c1-39-11-10-22(34)33-18-8-4-16(5-9-18)24(33)26(36)32-21(27(37)38)12-15-2-6-17(7-3-15)31-25(35)23-19(28)13-30-14-20(23)29/h2-3,6-7,13-14,16,18,21,24H,4-5,8-12H2,1H3,(H,31,35)(H,32,36)(H,37,38)/t16?,18?,21-,24-/m0/s1 | PDB
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| PC cid
PC sid
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| n/a | n/a | 8 | n/a | n/a | n/a | n/a | 7.4 | 22 |
Johnson & Johnson Pharmaceutical
| Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA.... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM16856
((2S)-2-{[(3S)-2-[(benzyloxy)carbonyl]-2-azabicyclo...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)OCc1ccccc1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;13.91,-11.96,;11.25,-11.96,;11.25,-13.5,;9.91,-14.27,;8.58,-13.5,;7.25,-14.27,;7.25,-15.81,;8.58,-16.58,;9.91,-15.81,)| Show InChI InChI=1S/C31H30Cl2N4O6/c32-23-15-34-16-24(33)26(23)28(38)35-21-10-6-18(7-11-21)14-25(30(40)41)36-29(39)27-20-8-12-22(13-9-20)37(27)31(42)43-17-19-4-2-1-3-5-19/h1-7,10-11,15-16,20,22,25,27H,8-9,12-14,17H2,(H,35,38)(H,36,39)(H,40,41)/t20?,22?,25-,27-/m0/s1 | PDB
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| PC cid
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| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA.... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM16857
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)CSc1ccccn1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;13.91,-11.96,;11.25,-11.96,;11.25,-13.5,;9.91,-14.27,;8.58,-13.5,;7.25,-14.27,;7.25,-15.81,;8.58,-16.58,;9.91,-15.81,)| Show InChI InChI=1S/C30H29Cl2N5O5S/c31-21-14-33-15-22(32)26(21)28(39)35-19-8-4-17(5-9-19)13-23(30(41)42)36-29(40)27-18-6-10-20(11-7-18)37(27)25(38)16-43-24-3-1-2-12-34-24/h1-5,8-9,12,14-15,18,20,23,27H,6-7,10-11,13,16H2,(H,35,39)(H,36,40)(H,41,42)/t18?,20?,23-,27-/m0/s1 | PDB
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| PC cid
PC sid
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| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA.... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM16836
((2S)-2-{[(3S)-2-(3-{[(tert-butoxy)carbonyl]amino}p...)Show SMILES CC(C)(C)OC(=O)NCCC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O |r,wU:19.21,23.24,TLB:20:19:15.14:17.18,THB:10:12:15.14:17.18,(3.24,-11.96,;4.58,-11.19,;4.58,-9.65,;3.24,-10.42,;5.91,-11.96,;7.25,-11.19,;7.25,-9.65,;8.58,-11.96,;9.91,-11.19,;11.25,-11.96,;12.58,-11.19,;13.91,-11.96,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,)| Show InChI InChI=1S/C31H37Cl2N5O7/c1-31(2,3)45-30(44)35-13-12-24(39)38-20-10-6-18(7-11-20)26(38)28(41)37-23(29(42)43)14-17-4-8-19(9-5-17)36-27(40)25-21(32)15-34-16-22(25)33/h4-5,8-9,15-16,18,20,23,26H,6-7,10-14H2,1-3H3,(H,35,44)(H,36,40)(H,37,41)(H,42,43)/t18?,20?,23-,26-/m0/s1 | PDB
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| n/a | n/a | 9 | n/a | n/a | n/a | n/a | 7.4 | 22 |
Johnson & Johnson Pharmaceutical
| Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA.... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM16857
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)CSc1ccccn1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;13.91,-11.96,;11.25,-11.96,;11.25,-13.5,;9.91,-14.27,;8.58,-13.5,;7.25,-14.27,;7.25,-15.81,;8.58,-16.58,;9.91,-15.81,)| Show InChI InChI=1S/C30H29Cl2N5O5S/c31-21-14-33-15-22(32)26(21)28(39)35-19-8-4-17(5-9-19)13-23(30(41)42)36-29(40)27-18-6-10-20(11-7-18)37(27)25(38)16-43-24-3-1-2-12-34-24/h1-5,8-9,12,14-15,18,20,23,27H,6-7,10-11,13,16H2,(H,35,39)(H,36,40)(H,41,42)/t18?,20?,23-,27-/m0/s1 | PDB
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| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM16846
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)CN1CCOCC1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;13.91,-11.96,;11.25,-11.96,;11.25,-13.5,;9.91,-14.27,;9.91,-15.81,;11.25,-16.58,;12.58,-15.81,;12.58,-14.27,)| Show InChI InChI=1S/C29H33Cl2N5O6/c30-21-14-32-15-22(31)25(21)27(38)33-19-5-1-17(2-6-19)13-23(29(40)41)34-28(39)26-18-3-7-20(8-4-18)36(26)24(37)16-35-9-11-42-12-10-35/h1-2,5-6,14-15,18,20,23,26H,3-4,7-13,16H2,(H,33,38)(H,34,39)(H,40,41)/t18?,20?,23-,26-/m0/s1 | PDB
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| n/a | n/a | 10 | n/a | n/a | n/a | n/a | 7.4 | 22 |
Johnson & Johnson Pharmaceutical
| Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA.... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM16844
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)Cc1cccs1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;13.91,-11.96,;11.25,-11.96,;11.25,-13.5,;10,-14.41,;10.48,-15.87,;12.02,-15.87,;12.49,-14.41,)| Show InChI InChI=1S/C29H28Cl2N4O5S/c30-21-14-32-15-22(31)25(21)27(37)33-18-7-3-16(4-8-18)12-23(29(39)40)34-28(38)26-17-5-9-19(10-6-17)35(26)24(36)13-20-2-1-11-41-20/h1-4,7-8,11,14-15,17,19,23,26H,5-6,9-10,12-13H2,(H,33,37)(H,34,38)(H,39,40)/t17?,19?,23-,26-/m0/s1 | PDB
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| n/a | n/a | 12 | n/a | n/a | n/a | n/a | 7.4 | 22 |
Johnson & Johnson Pharmaceutical
| Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA.... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM16840
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES CC(C)(O)CC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O |r,wU:14.16,18.19,TLB:15:14:10.9:12.13,THB:5:7:10.9:12.13,(8.82,-10.1,;9.91,-11.19,;11,-10.1,;8.58,-11.96,;11.25,-11.96,;12.58,-11.19,;13.91,-11.96,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,)| Show InChI InChI=1S/C28H32Cl2N4O6/c1-28(2,40)12-22(35)34-18-9-5-16(6-10-18)24(34)26(37)33-21(27(38)39)11-15-3-7-17(8-4-15)32-25(36)23-19(29)13-31-14-20(23)30/h3-4,7-8,13-14,16,18,21,24,40H,5-6,9-12H2,1-2H3,(H,32,36)(H,33,37)(H,38,39)/t16?,18?,21-,24-/m0/s1 | PDB
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| n/a | n/a | 14 | n/a | n/a | n/a | n/a | 7.4 | 22 |
Johnson & Johnson Pharmaceutical
| Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA.... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM16833
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES CC(C)CCC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O |r,wU:14.16,18.19,TLB:15:14:10.9:12.13,THB:5:7:10.9:12.13,(7.83,-12.52,;9.31,-12.92,;9.71,-14.41,;10.4,-11.83,;11.89,-12.23,;12.98,-11.14,;14.47,-11.54,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,)| Show InChI InChI=1S/C29H34Cl2N4O5/c1-16(2)3-12-24(36)35-20-10-6-18(7-11-20)26(35)28(38)34-23(29(39)40)13-17-4-8-19(9-5-17)33-27(37)25-21(30)14-32-15-22(25)31/h4-5,8-9,14-16,18,20,23,26H,3,6-7,10-13H2,1-2H3,(H,33,37)(H,34,38)(H,39,40)/t18?,20?,23-,26-/m0/s1 | PDB
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| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM16867
((2S)-2-{[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1ccccc1 |r,wU:25.26,wD:3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(12.01,-6.54,;13.34,-5.77,;13.34,-4.23,;14.67,-6.54,;16.01,-5.77,;17.34,-6.54,;18.67,-5.77,;20.01,-6.54,;20.01,-8.08,;21.34,-8.85,;22.67,-8.08,;22.67,-6.54,;24.01,-8.85,;25.34,-8.08,;25.34,-6.54,;26.68,-8.85,;26.68,-10.39,;25.34,-11.16,;24.01,-10.39,;22.67,-11.16,;18.67,-8.85,;17.34,-8.08,;14.67,-8.08,;13.58,-9.17,;13.98,-10.66,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.18,-11.14,;13.67,-11.54,;12.18,-12.68,;10.69,-11.54,;10.25,-13.01,;8.75,-13.37,;7.7,-12.25,;8.14,-10.78,;9.64,-10.42,)| Show InChI InChI=1S/C30H29Cl2N3O6S/c31-23-7-4-8-24(32)26(23)28(36)33-20-13-9-18(10-14-20)17-25(30(38)39)34-29(37)27-19-11-15-21(16-12-19)35(27)42(40,41)22-5-2-1-3-6-22/h1-10,13-14,19,21,25,27H,11-12,15-17H2,(H,33,36)(H,34,37)(H,38,39)/t19?,21?,25-,27-/m0/s1 | PDB
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| n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA.... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM16851
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)Cc1cccnc1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;13.91,-11.96,;11.25,-11.96,;11.25,-13.5,;9.91,-14.27,;9.91,-15.81,;11.25,-16.58,;12.58,-15.81,;12.58,-14.27,)| Show InChI InChI=1S/C30H29Cl2N5O5/c31-22-15-34-16-23(32)26(22)28(39)35-20-7-3-17(4-8-20)12-24(30(41)42)36-29(40)27-19-5-9-21(10-6-19)37(27)25(38)13-18-2-1-11-33-14-18/h1-4,7-8,11,14-16,19,21,24,27H,5-6,9-10,12-13H2,(H,35,39)(H,36,40)(H,41,42)/t19?,21?,24-,27-/m0/s1 | PDB
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| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA.... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM16866
((2S)-2-[(3S)-2-azabicyclo[2.2.2]octan-3-ylformamid...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@H]1NC2CCC1CC2 |r,wU:25.26,3.23,TLB:23:25:29.28:31.32,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,)| Show InChI InChI=1S/C23H24Cl2N4O4/c24-16-10-26-11-17(25)19(16)21(30)28-15-5-1-12(2-6-15)9-18(23(32)33)29-22(31)20-13-3-7-14(27-20)8-4-13/h1-2,5-6,10-11,13-14,18,20,27H,3-4,7-9H2,(H,28,30)(H,29,31)(H,32,33)/t13?,14?,18-,20-/m0/s1 | PDB
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| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM16848
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES COc1cc(CC(=O)N2C3CCC(CC3)[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)cc(OC)c1 |r,wU:15.17,19.20,TLB:16:15:11.10:13.14,THB:6:8:11.10:13.14,(15.24,-15.82,;13.9,-16.59,;12.57,-15.82,;12.58,-14.28,;11.25,-13.5,;11.25,-11.96,;12.58,-11.19,;13.91,-11.96,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,;9.91,-14.27,;9.91,-15.81,;8.57,-16.57,;8.57,-18.11,;11.24,-16.58,)| Show InChI InChI=1S/C33H34Cl2N4O7/c1-45-23-11-19(12-24(15-23)46-2)14-28(40)39-22-9-5-20(6-10-22)30(39)32(42)38-27(33(43)44)13-18-3-7-21(8-4-18)37-31(41)29-25(34)16-36-17-26(29)35/h3-4,7-8,11-12,15-17,20,22,27,30H,5-6,9-10,13-14H2,1-2H3,(H,37,41)(H,38,42)(H,43,44)/t20?,22?,27-,30-/m0/s1 | PDB
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| n/a | n/a | 23 | n/a | n/a | n/a | n/a | 7.4 | 22 |
Johnson & Johnson Pharmaceutical
| Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA.... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM16854
((2S)-2-{[(3S)-2-[3-(4-chlorophenyl)propanoyl]-2-az...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)CCc1ccc(Cl)cc1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;13.91,-11.96,;11.25,-11.96,;11.25,-13.5,;9.91,-14.27,;8.58,-13.5,;7.25,-14.27,;7.25,-15.81,;5.91,-16.58,;8.58,-16.58,;9.91,-15.81,)| Show InChI InChI=1S/C32H31Cl3N4O5/c33-21-8-1-18(2-9-21)5-14-27(40)39-23-12-6-20(7-13-23)29(39)31(42)38-26(32(43)44)15-19-3-10-22(11-4-19)37-30(41)28-24(34)16-36-17-25(28)35/h1-4,8-11,16-17,20,23,26,29H,5-7,12-15H2,(H,37,41)(H,38,42)(H,43,44)/t20?,23?,26-,29-/m0/s1 | PDB
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| n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM16838
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES CN(C)CCC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O |r,wU:14.16,18.19,TLB:15:14:10.9:12.13,THB:5:7:10.9:12.13,(7.25,-11.19,;8.58,-11.96,;8.58,-13.5,;9.91,-11.19,;11.25,-11.96,;12.58,-11.19,;13.91,-11.96,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,)| Show InChI InChI=1S/C28H33Cl2N5O5/c1-34(2)12-11-23(36)35-19-9-5-17(6-10-19)25(35)27(38)33-22(28(39)40)13-16-3-7-18(8-4-16)32-26(37)24-20(29)14-31-15-21(24)30/h3-4,7-8,14-15,17,19,22,25H,5-6,9-13H2,1-2H3,(H,32,37)(H,33,38)(H,39,40)/t17?,19?,22-,25-/m0/s1 | PDB
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| n/a | n/a | 24 | n/a | n/a | n/a | n/a | 7.4 | 22 |
Johnson & Johnson Pharmaceutical
| Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA.... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM16856
((2S)-2-{[(3S)-2-[(benzyloxy)carbonyl]-2-azabicyclo...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)OCc1ccccc1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;13.91,-11.96,;11.25,-11.96,;11.25,-13.5,;9.91,-14.27,;8.58,-13.5,;7.25,-14.27,;7.25,-15.81,;8.58,-16.58,;9.91,-15.81,)| Show InChI InChI=1S/C31H30Cl2N4O6/c32-23-15-34-16-24(33)26(23)28(38)35-21-10-6-18(7-11-21)14-25(30(40)41)36-29(39)27-20-8-12-22(13-9-20)37(27)31(42)43-17-19-4-2-1-3-5-19/h1-7,10-11,15-16,20,22,25,27H,8-9,12-14,17H2,(H,35,38)(H,36,39)(H,40,41)/t20?,22?,25-,27-/m0/s1 | PDB
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| n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM16850
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)Cc1ccccn1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;13.91,-11.96,;11.25,-11.96,;11.25,-13.5,;9.91,-14.27,;9.91,-15.81,;11.25,-16.58,;12.58,-15.81,;12.58,-14.27,)| Show InChI InChI=1S/C30H29Cl2N5O5/c31-22-15-33-16-23(32)26(22)28(39)35-19-8-4-17(5-9-19)13-24(30(41)42)36-29(40)27-18-6-10-21(11-7-18)37(27)25(38)14-20-3-1-2-12-34-20/h1-5,8-9,12,15-16,18,21,24,27H,6-7,10-11,13-14H2,(H,35,39)(H,36,40)(H,41,42)/t18?,21?,24-,27-/m0/s1 | PDB
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| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA.... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM16834
((2S)-2-{[(3S)-2-(3-cyclopentylpropanoyl)-2-azabicy...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)CCC1CCCC1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.98,-11.14,;14.47,-11.54,;11.89,-12.23,;10.4,-11.83,;9.31,-12.92,;7.85,-12.45,;6.95,-13.69,;7.85,-14.94,;9.32,-14.46,)| Show InChI InChI=1S/C31H36Cl2N4O5/c32-23-16-34-17-24(33)27(23)29(39)35-21-10-5-19(6-11-21)15-25(31(41)42)36-30(40)28-20-8-12-22(13-9-20)37(28)26(38)14-7-18-3-1-2-4-18/h5-6,10-11,16-18,20,22,25,28H,1-4,7-9,12-15H2,(H,35,39)(H,36,40)(H,41,42)/t20?,22?,25-,28-/m0/s1 | PDB
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| n/a | n/a | 27 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM16834
((2S)-2-{[(3S)-2-(3-cyclopentylpropanoyl)-2-azabicy...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)CCC1CCCC1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.98,-11.14,;14.47,-11.54,;11.89,-12.23,;10.4,-11.83,;9.31,-12.92,;7.85,-12.45,;6.95,-13.69,;7.85,-14.94,;9.32,-14.46,)| Show InChI InChI=1S/C31H36Cl2N4O5/c32-23-16-34-17-24(33)27(23)29(39)35-21-10-5-19(6-11-21)15-25(31(41)42)36-30(40)28-20-8-12-22(13-9-20)37(28)26(38)14-7-18-3-1-2-4-18/h5-6,10-11,16-18,20,22,25,28H,1-4,7-9,12-15H2,(H,35,39)(H,36,40)(H,41,42)/t20?,22?,25-,28-/m0/s1 | PDB
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| PC cid
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| n/a | n/a | 28 | n/a | n/a | n/a | n/a | 7.4 | 22 |
Johnson & Johnson Pharmaceutical
| Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA.... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM16837
((2S)-2-{[(3S)-2-(3-aminopropanoyl)-2-azabicyclo[2....)Show SMILES NCCC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O |r,wU:12.14,16.17,TLB:13:12:8.7:10.11,THB:3:5:8.7:10.11,(8.58,-11.96,;9.91,-11.19,;11.25,-11.96,;12.58,-11.19,;13.91,-11.96,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,)| Show InChI InChI=1S/C26H29Cl2N5O5/c27-18-12-30-13-19(28)22(18)24(35)31-16-5-1-14(2-6-16)11-20(26(37)38)32-25(36)23-15-3-7-17(8-4-15)33(23)21(34)9-10-29/h1-2,5-6,12-13,15,17,20,23H,3-4,7-11,29H2,(H,31,35)(H,32,36)(H,37,38)/t15?,17?,20-,23-/m0/s1 | PDB
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| n/a | n/a | 28 | n/a | n/a | n/a | n/a | 7.4 | 22 |
Johnson & Johnson Pharmaceutical
| Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA.... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM16844
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)Cc1cccs1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;13.91,-11.96,;11.25,-11.96,;11.25,-13.5,;10,-14.41,;10.48,-15.87,;12.02,-15.87,;12.49,-14.41,)| Show InChI InChI=1S/C29H28Cl2N4O5S/c30-21-14-32-15-22(31)25(21)27(37)33-18-7-3-16(4-8-18)12-23(29(39)40)34-28(38)26-17-5-9-19(10-6-17)35(26)24(36)13-20-2-1-11-41-20/h1-4,7-8,11,14-15,17,19,23,26H,5-6,9-10,12-13H2,(H,33,37)(H,34,38)(H,39,40)/t17?,19?,23-,26-/m0/s1 | PDB
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Johnson & Johnson Pharmaceutical
| Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM16836
((2S)-2-{[(3S)-2-(3-{[(tert-butoxy)carbonyl]amino}p...)Show SMILES CC(C)(C)OC(=O)NCCC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O |r,wU:19.21,23.24,TLB:20:19:15.14:17.18,THB:10:12:15.14:17.18,(3.24,-11.96,;4.58,-11.19,;4.58,-9.65,;3.24,-10.42,;5.91,-11.96,;7.25,-11.19,;7.25,-9.65,;8.58,-11.96,;9.91,-11.19,;11.25,-11.96,;12.58,-11.19,;13.91,-11.96,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,)| Show InChI InChI=1S/C31H37Cl2N5O7/c1-31(2,3)45-30(44)35-13-12-24(39)38-20-10-6-18(7-11-20)26(38)28(41)37-23(29(42)43)14-17-4-8-19(9-5-17)36-27(40)25-21(32)15-34-16-22(25)33/h4-5,8-9,15-16,18,20,23,26H,6-7,10-14H2,1-3H3,(H,35,44)(H,36,40)(H,37,41)(H,42,43)/t18?,20?,23-,26-/m0/s1 | PDB
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| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM16846
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)CN1CCOCC1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;13.91,-11.96,;11.25,-11.96,;11.25,-13.5,;9.91,-14.27,;9.91,-15.81,;11.25,-16.58,;12.58,-15.81,;12.58,-14.27,)| Show InChI InChI=1S/C29H33Cl2N5O6/c30-21-14-32-15-22(31)25(21)27(38)33-19-5-1-17(2-6-19)13-23(29(40)41)34-28(39)26-18-3-7-20(8-4-18)36(26)24(37)16-35-9-11-42-12-10-35/h1-2,5-6,14-15,18,20,23,26H,3-4,7-13,16H2,(H,33,38)(H,34,39)(H,40,41)/t18?,20?,23-,26-/m0/s1 | PDB
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| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM16854
((2S)-2-{[(3S)-2-[3-(4-chlorophenyl)propanoyl]-2-az...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)CCc1ccc(Cl)cc1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;13.91,-11.96,;11.25,-11.96,;11.25,-13.5,;9.91,-14.27,;8.58,-13.5,;7.25,-14.27,;7.25,-15.81,;5.91,-16.58,;8.58,-16.58,;9.91,-15.81,)| Show InChI InChI=1S/C32H31Cl3N4O5/c33-21-8-1-18(2-9-21)5-14-27(40)39-23-12-6-20(7-13-23)29(39)31(42)38-26(32(43)44)15-19-3-10-22(11-4-19)37-30(41)28-24(34)16-36-17-25(28)35/h1-4,8-11,16-17,20,23,26,29H,5-7,12-15H2,(H,37,41)(H,38,42)(H,43,44)/t20?,23?,26-,29-/m0/s1 | PDB
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| n/a | n/a | 31 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA.... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM16852
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)Cc1ccncc1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;13.91,-11.96,;11.25,-11.96,;11.25,-13.5,;9.91,-14.27,;9.91,-15.81,;11.25,-16.58,;12.58,-15.81,;12.58,-14.27,)| Show InChI InChI=1S/C30H29Cl2N5O5/c31-22-15-34-16-23(32)26(22)28(39)35-20-5-1-17(2-6-20)13-24(30(41)42)36-29(40)27-19-3-7-21(8-4-19)37(27)25(38)14-18-9-11-33-12-10-18/h1-2,5-6,9-12,15-16,19,21,24,27H,3-4,7-8,13-14H2,(H,35,39)(H,36,40)(H,41,42)/t19?,21?,24-,27-/m0/s1 | PDB
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| n/a | n/a | 32 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM16850
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)Cc1ccccn1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;13.91,-11.96,;11.25,-11.96,;11.25,-13.5,;9.91,-14.27,;9.91,-15.81,;11.25,-16.58,;12.58,-15.81,;12.58,-14.27,)| Show InChI InChI=1S/C30H29Cl2N5O5/c31-22-15-33-16-23(32)26(22)28(39)35-19-8-4-17(5-9-19)13-24(30(41)42)36-29(40)27-18-6-10-21(11-7-18)37(27)25(38)14-20-3-1-2-12-34-20/h1-5,8-9,12,15-16,18,21,24,27H,6-7,10-11,13-14H2,(H,35,39)(H,36,40)(H,41,42)/t18?,21?,24-,27-/m0/s1 | PDB
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| n/a | n/a | 32 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM16861
((2S)-2-{[(3S)-2-(benzylcarbamoyl)-2-azabicyclo[2.2...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)NCc1ccccc1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;13.91,-11.96,;11.25,-11.96,;11.25,-13.5,;9.91,-14.27,;8.58,-13.5,;7.25,-14.27,;7.25,-15.81,;8.58,-16.58,;9.91,-15.81,)| Show InChI InChI=1S/C31H31Cl2N5O5/c32-23-16-34-17-24(33)26(23)28(39)36-21-10-6-18(7-11-21)14-25(30(41)42)37-29(40)27-20-8-12-22(13-9-20)38(27)31(43)35-15-19-4-2-1-3-5-19/h1-7,10-11,16-17,20,22,25,27H,8-9,12-15H2,(H,35,43)(H,36,39)(H,37,40)(H,41,42)/t20?,22?,25-,27-/m0/s1 | PDB
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| n/a | n/a | 38 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM16835
((2S)-2-{[(3S)-2-(4-cyclohexylbutanoyl)-2-azabicycl...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)CCCC1CCCCC1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.98,-11.14,;14.47,-11.54,;11.89,-12.23,;10.4,-11.83,;9.31,-12.92,;7.83,-12.52,;7.55,-11.01,;6.1,-10.49,;4.93,-11.48,;5.2,-13,;6.65,-13.52,)| Show InChI InChI=1S/C33H40Cl2N4O5/c34-25-18-36-19-26(35)29(25)31(41)37-23-13-9-21(10-14-23)17-27(33(43)44)38-32(42)30-22-11-15-24(16-12-22)39(30)28(40)8-4-7-20-5-2-1-3-6-20/h9-10,13-14,18-20,22,24,27,30H,1-8,11-12,15-17H2,(H,37,41)(H,38,42)(H,43,44)/t22?,24?,27-,30-/m0/s1 | PDB
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| n/a | n/a | 41 | n/a | n/a | n/a | n/a | 7.4 | 22 |
Johnson & Johnson Pharmaceutical
| Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA.... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM16845
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)Cc1ccsc1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;13.91,-11.96,;11.25,-11.96,;11.25,-13.5,;10,-14.41,;10.48,-15.87,;12.02,-15.87,;12.49,-14.41,)| Show InChI InChI=1S/C29H28Cl2N4O5S/c30-21-13-32-14-22(31)25(21)27(37)33-19-5-1-16(2-6-19)11-23(29(39)40)34-28(38)26-18-3-7-20(8-4-18)35(26)24(36)12-17-9-10-41-15-17/h1-2,5-6,9-10,13-15,18,20,23,26H,3-4,7-8,11-12H2,(H,33,37)(H,34,38)(H,39,40)/t18?,20?,23-,26-/m0/s1 | PDB
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| n/a | n/a | 41 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM16866
((2S)-2-[(3S)-2-azabicyclo[2.2.2]octan-3-ylformamid...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@H]1NC2CCC1CC2 |r,wU:25.26,3.23,TLB:23:25:29.28:31.32,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,)| Show InChI InChI=1S/C23H24Cl2N4O4/c24-16-10-26-11-17(25)19(16)21(30)28-15-5-1-12(2-6-15)9-18(23(32)33)29-22(31)20-13-3-7-14(27-20)8-4-13/h1-2,5-6,10-11,13-14,18,20,27H,3-4,7-9H2,(H,28,30)(H,29,31)(H,32,33)/t13?,14?,18-,20-/m0/s1 | PDB
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| n/a | n/a | 45 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA.... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM16853
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)CCc1ccccc1F |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;13.91,-11.96,;11.25,-11.96,;11.25,-13.5,;9.91,-14.27,;9.91,-15.81,;8.58,-16.58,;7.25,-15.81,;7.25,-14.27,;8.58,-13.5,;8.58,-11.96,)| Show InChI InChI=1S/C32H31Cl2FN4O5/c33-23-16-36-17-24(34)28(23)30(41)37-21-10-5-18(6-11-21)15-26(32(43)44)38-31(42)29-20-7-12-22(13-8-20)39(29)27(40)14-9-19-3-1-2-4-25(19)35/h1-6,10-11,16-17,20,22,26,29H,7-9,12-15H2,(H,37,41)(H,38,42)(H,43,44)/t20?,22?,26-,29-/m0/s1 | PDB
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Johnson & Johnson Pharmaceutical
| Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM16862
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES CC(C)(C)CCN1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O |r,wU:13.15,17.18,TLB:14:13:9.8:11.12,THB:5:6:9.8:11.12,(9.91,-14.27,;11.25,-13.5,;12.58,-14.27,;11.25,-15.04,;11.25,-11.96,;12.58,-11.19,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,)| Show InChI InChI=1S/C29H36Cl2N4O4/c1-29(2,3)12-13-35-20-10-6-18(7-11-20)25(35)27(37)34-23(28(38)39)14-17-4-8-19(9-5-17)33-26(36)24-21(30)15-32-16-22(24)31/h4-5,8-9,15-16,18,20,23,25H,6-7,10-14H2,1-3H3,(H,33,36)(H,34,37)(H,38,39)/t18?,20?,23-,25-/m0/s1 | PDB
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| n/a | n/a | 47 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA.... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM16840
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES CC(C)(O)CC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O |r,wU:14.16,18.19,TLB:15:14:10.9:12.13,THB:5:7:10.9:12.13,(8.82,-10.1,;9.91,-11.19,;11,-10.1,;8.58,-11.96,;11.25,-11.96,;12.58,-11.19,;13.91,-11.96,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,)| Show InChI InChI=1S/C28H32Cl2N4O6/c1-28(2,40)12-22(35)34-18-9-5-16(6-10-18)24(34)26(37)33-21(27(38)39)11-15-3-7-17(8-4-15)32-25(36)23-19(29)13-31-14-20(23)30/h3-4,7-8,13-14,16,18,21,24,40H,5-6,9-12H2,1-2H3,(H,32,36)(H,33,37)(H,38,39)/t16?,18?,21-,24-/m0/s1 | PDB
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| n/a | n/a | 47 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM16837
((2S)-2-{[(3S)-2-(3-aminopropanoyl)-2-azabicyclo[2....)Show SMILES NCCC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O |r,wU:12.14,16.17,TLB:13:12:8.7:10.11,THB:3:5:8.7:10.11,(8.58,-11.96,;9.91,-11.19,;11.25,-11.96,;12.58,-11.19,;13.91,-11.96,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,)| Show InChI InChI=1S/C26H29Cl2N5O5/c27-18-12-30-13-19(28)22(18)24(35)31-16-5-1-14(2-6-16)11-20(26(37)38)32-25(36)23-15-3-7-17(8-4-15)33(23)21(34)9-10-29/h1-2,5-6,12-13,15,17,20,23H,3-4,7-11,29H2,(H,31,35)(H,32,36)(H,37,38)/t15?,17?,20-,23-/m0/s1 | PDB
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| n/a | n/a | 60 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM16863
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1CCCc1ccccc1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;11.25,-11.96,;11.25,-13.5,;9.91,-14.27,;8.58,-13.5,;7.25,-14.27,;7.25,-15.81,;8.58,-16.58,;9.91,-15.81,)| Show InChI InChI=1S/C32H34Cl2N4O4/c33-25-18-35-19-26(34)28(25)30(39)36-23-12-8-21(9-13-23)17-27(32(41)42)37-31(40)29-22-10-14-24(15-11-22)38(29)16-4-7-20-5-2-1-3-6-20/h1-3,5-6,8-9,12-13,18-19,22,24,27,29H,4,7,10-11,14-17H2,(H,36,39)(H,37,40)(H,41,42)/t22?,24?,27-,29-/m0/s1 | PDB
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| n/a | n/a | 62 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA.... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM16851
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)Cc1cccnc1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;13.91,-11.96,;11.25,-11.96,;11.25,-13.5,;9.91,-14.27,;9.91,-15.81,;11.25,-16.58,;12.58,-15.81,;12.58,-14.27,)| Show InChI InChI=1S/C30H29Cl2N5O5/c31-22-15-34-16-23(32)26(22)28(39)35-20-7-3-17(4-8-20)12-24(30(41)42)36-29(40)27-19-5-9-21(10-6-19)37(27)25(38)13-18-2-1-11-33-14-18/h1-4,7-8,11,14-16,19,21,24,27H,5-6,9-10,12-13H2,(H,35,39)(H,36,40)(H,41,42)/t19?,21?,24-,27-/m0/s1 | PDB
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| PC cid
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| n/a | n/a | 62 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM16861
((2S)-2-{[(3S)-2-(benzylcarbamoyl)-2-azabicyclo[2.2...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)NCc1ccccc1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;13.91,-11.96,;11.25,-11.96,;11.25,-13.5,;9.91,-14.27,;8.58,-13.5,;7.25,-14.27,;7.25,-15.81,;8.58,-16.58,;9.91,-15.81,)| Show InChI InChI=1S/C31H31Cl2N5O5/c32-23-16-34-17-24(33)26(23)28(39)36-21-10-6-18(7-11-21)14-25(30(41)42)37-29(40)27-20-8-12-22(13-9-20)38(27)31(43)35-15-19-4-2-1-3-5-19/h1-7,10-11,16-17,20,22,25,27H,8-9,12-15H2,(H,35,43)(H,36,39)(H,37,40)(H,41,42)/t20?,22?,25-,27-/m0/s1 | PDB
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| n/a | n/a | 72 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA.... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM16832
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES CC(C)(C)CC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O |r,wU:14.16,18.19,TLB:15:14:10.9:12.13,THB:5:7:10.9:12.13,(9.31,-12.92,;10.4,-11.83,;10,-10.34,;8.92,-11.43,;11.89,-12.23,;12.98,-11.14,;14.47,-11.54,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,)| Show InChI InChI=1S/C29H34Cl2N4O5/c1-29(2,3)13-23(36)35-19-10-6-17(7-11-19)25(35)27(38)34-22(28(39)40)12-16-4-8-18(9-5-16)33-26(37)24-20(30)14-32-15-21(24)31/h4-5,8-9,14-15,17,19,22,25H,6-7,10-13H2,1-3H3,(H,33,37)(H,34,38)(H,39,40)/t17?,19?,22-,25-/m0/s1 | PDB
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| n/a | n/a | 89 | n/a | n/a | n/a | n/a | 7.4 | 22 |
Johnson & Johnson Pharmaceutical
| Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA.... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM16867
((2S)-2-{[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1ccccc1 |r,wU:25.26,wD:3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(12.01,-6.54,;13.34,-5.77,;13.34,-4.23,;14.67,-6.54,;16.01,-5.77,;17.34,-6.54,;18.67,-5.77,;20.01,-6.54,;20.01,-8.08,;21.34,-8.85,;22.67,-8.08,;22.67,-6.54,;24.01,-8.85,;25.34,-8.08,;25.34,-6.54,;26.68,-8.85,;26.68,-10.39,;25.34,-11.16,;24.01,-10.39,;22.67,-11.16,;18.67,-8.85,;17.34,-8.08,;14.67,-8.08,;13.58,-9.17,;13.98,-10.66,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.18,-11.14,;13.67,-11.54,;12.18,-12.68,;10.69,-11.54,;10.25,-13.01,;8.75,-13.37,;7.7,-12.25,;8.14,-10.78,;9.64,-10.42,)| Show InChI InChI=1S/C30H29Cl2N3O6S/c31-23-7-4-8-24(32)26(23)28(36)33-20-13-9-18(10-14-20)17-25(30(38)39)34-29(37)27-19-11-15-21(16-12-19)35(27)42(40,41)22-5-2-1-3-6-22/h1-10,13-14,19,21,25,27H,11-12,15-17H2,(H,33,36)(H,34,37)(H,38,39)/t19?,21?,25-,27-/m0/s1 | PDB
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| n/a | n/a | 94 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM16862
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES CC(C)(C)CCN1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O |r,wU:13.15,17.18,TLB:14:13:9.8:11.12,THB:5:6:9.8:11.12,(9.91,-14.27,;11.25,-13.5,;12.58,-14.27,;11.25,-15.04,;11.25,-11.96,;12.58,-11.19,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,)| Show InChI InChI=1S/C29H36Cl2N4O4/c1-29(2,3)12-13-35-20-10-6-18(7-11-20)25(35)27(37)34-23(28(38)39)14-17-4-8-19(9-5-17)33-26(36)24-21(30)15-32-16-22(24)31/h4-5,8-9,15-16,18,20,23,25H,6-7,10-14H2,1-3H3,(H,33,36)(H,34,37)(H,38,39)/t18?,20?,23-,25-/m0/s1 | PDB
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| n/a | n/a | 94 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM16841
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES COCCC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O |r,wU:13.15,17.18,TLB:14:13:9.8:11.12,THB:4:6:9.8:11.12,(7.25,-11.19,;8.58,-11.96,;9.91,-11.19,;11.25,-11.96,;12.58,-11.19,;13.91,-11.96,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,)| Show InChI InChI=1S/C27H30Cl2N4O6/c1-39-11-10-22(34)33-18-8-4-16(5-9-18)24(33)26(36)32-21(27(37)38)12-15-2-6-17(7-3-15)31-25(35)23-19(28)13-30-14-20(23)29/h2-3,6-7,13-14,16,18,21,24H,4-5,8-12H2,1H3,(H,31,35)(H,32,36)(H,37,38)/t16?,18?,21-,24-/m0/s1 | PDB
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| PC cid
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| n/a | n/a | 110 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM16847
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES COc1ccc(CC(=O)N2C3CCC(CC3)[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)cc1 |r,wU:16.18,20.21,TLB:17:16:12.11:14.15,THB:7:9:12.11:14.15,(12.56,-18.9,;11.23,-18.12,;11.24,-16.58,;9.91,-15.81,;9.91,-14.27,;11.25,-13.5,;11.25,-11.96,;12.58,-11.19,;13.91,-11.96,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,;12.58,-14.28,;12.57,-15.82,)| Show InChI InChI=1S/C32H32Cl2N4O6/c1-44-23-12-4-19(5-13-23)15-27(39)38-22-10-6-20(7-11-22)29(38)31(41)37-26(32(42)43)14-18-2-8-21(9-3-18)36-30(40)28-24(33)16-35-17-25(28)34/h2-5,8-9,12-13,16-17,20,22,26,29H,6-7,10-11,14-15H2,1H3,(H,36,40)(H,37,41)(H,42,43)/t20?,22?,26-,29-/m0/s1 | PDB
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| PC cid
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| n/a | n/a | 110 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM16849
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES COc1ccc(OC)c(CC(=O)N2C3CCC(CC3)[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c1 |r,wU:19.21,23.24,TLB:20:19:15.14:17.18,THB:10:12:15.14:17.18,(8.57,-18.11,;8.57,-16.57,;9.91,-15.81,;11.24,-16.58,;12.57,-15.82,;12.58,-14.28,;13.91,-13.51,;15.4,-13.91,;11.25,-13.5,;11.25,-11.96,;12.58,-11.19,;13.91,-11.96,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,;9.91,-14.27,)| Show InChI InChI=1S/C33H34Cl2N4O7/c1-45-23-11-12-27(46-2)20(14-23)15-28(40)39-22-9-5-19(6-10-22)30(39)32(42)38-26(33(43)44)13-18-3-7-21(8-4-18)37-31(41)29-24(34)16-36-17-25(29)35/h3-4,7-8,11-12,14,16-17,19,22,26,30H,5-6,9-10,13,15H2,1-2H3,(H,37,41)(H,38,42)(H,43,44)/t19?,22?,26-,30-/m0/s1 | PDB
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| PC cid
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| n/a | n/a | 120 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA.... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM16860
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES Cc1ccc(NC(=O)N2C3CCC(CC3)[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)cc1 |r,wU:15.17,19.20,TLB:16:15:11.10:13.14,THB:6:8:11.10:13.14,(11.25,-18.12,;11.25,-16.58,;9.91,-15.81,;9.91,-14.27,;11.25,-13.5,;11.25,-11.96,;12.58,-11.19,;13.91,-11.96,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,;12.58,-14.27,;12.58,-15.81,)| Show InChI InChI=1S/C31H31Cl2N5O5/c1-17-2-8-21(9-3-17)36-31(43)38-22-12-6-19(7-13-22)27(38)29(40)37-25(30(41)42)14-18-4-10-20(11-5-18)35-28(39)26-23(32)15-34-16-24(26)33/h2-5,8-11,15-16,19,22,25,27H,6-7,12-14H2,1H3,(H,35,39)(H,36,43)(H,37,40)(H,41,42)/t19?,22?,25-,27-/m0/s1 | PDB
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PC sid
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| n/a | n/a | 120 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM16849
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES COc1ccc(OC)c(CC(=O)N2C3CCC(CC3)[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c1 |r,wU:19.21,23.24,TLB:20:19:15.14:17.18,THB:10:12:15.14:17.18,(8.57,-18.11,;8.57,-16.57,;9.91,-15.81,;11.24,-16.58,;12.57,-15.82,;12.58,-14.28,;13.91,-13.51,;15.4,-13.91,;11.25,-13.5,;11.25,-11.96,;12.58,-11.19,;13.91,-11.96,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,;9.91,-14.27,)| Show InChI InChI=1S/C33H34Cl2N4O7/c1-45-23-11-12-27(46-2)20(14-23)15-28(40)39-22-9-5-19(6-10-22)30(39)32(42)38-26(33(43)44)13-18-3-7-21(8-4-18)37-31(41)29-24(34)16-36-17-25(29)35/h3-4,7-8,11-12,14,16-17,19,22,26,30H,5-6,9-10,13,15H2,1-2H3,(H,37,41)(H,38,42)(H,43,44)/t19?,22?,26-,30-/m0/s1 | PDB
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| n/a | n/a | 130 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM16848
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES COc1cc(CC(=O)N2C3CCC(CC3)[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)cc(OC)c1 |r,wU:15.17,19.20,TLB:16:15:11.10:13.14,THB:6:8:11.10:13.14,(15.24,-15.82,;13.9,-16.59,;12.57,-15.82,;12.58,-14.28,;11.25,-13.5,;11.25,-11.96,;12.58,-11.19,;13.91,-11.96,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,;9.91,-14.27,;9.91,-15.81,;8.57,-16.57,;8.57,-18.11,;11.24,-16.58,)| Show InChI InChI=1S/C33H34Cl2N4O7/c1-45-23-11-19(12-24(15-23)46-2)14-28(40)39-22-9-5-20(6-10-22)30(39)32(42)38-27(33(43)44)13-18-3-7-21(8-4-18)37-31(41)29-25(34)16-36-17-26(29)35/h3-4,7-8,11-12,15-17,20,22,27,30H,5-6,9-10,13-14H2,1-2H3,(H,37,41)(H,38,42)(H,43,44)/t20?,22?,27-,30-/m0/s1 | PDB
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| n/a | n/a | 140 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM16842
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)c1ccccc1F |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;13.91,-11.96,;11.25,-11.96,;9.91,-11.19,;8.58,-11.96,;8.58,-13.5,;9.91,-14.27,;11.25,-13.5,;12.58,-14.27,)| Show InChI InChI=1S/C30H27Cl2FN4O5/c31-21-14-34-15-22(32)25(21)27(38)35-18-9-5-16(6-10-18)13-24(30(41)42)36-28(39)26-17-7-11-19(12-8-17)37(26)29(40)20-3-1-2-4-23(20)33/h1-6,9-10,14-15,17,19,24,26H,7-8,11-13H2,(H,35,38)(H,36,39)(H,41,42)/t17?,19?,24-,26-/m0/s1 | PDB
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| PC cid
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| n/a | n/a | 150 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM16832
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES CC(C)(C)CC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O |r,wU:14.16,18.19,TLB:15:14:10.9:12.13,THB:5:7:10.9:12.13,(9.31,-12.92,;10.4,-11.83,;10,-10.34,;8.92,-11.43,;11.89,-12.23,;12.98,-11.14,;14.47,-11.54,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,)| Show InChI InChI=1S/C29H34Cl2N4O5/c1-29(2,3)13-23(36)35-19-10-6-17(7-11-19)25(35)27(38)34-22(28(39)40)12-16-4-8-18(9-5-16)33-26(37)24-20(30)14-32-15-21(24)31/h4-5,8-9,14-15,17,19,22,25H,6-7,10-13H2,1-3H3,(H,33,37)(H,34,38)(H,39,40)/t17?,19?,22-,25-/m0/s1 | PDB
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| n/a | n/a | 150 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM16838
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES CN(C)CCC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O |r,wU:14.16,18.19,TLB:15:14:10.9:12.13,THB:5:7:10.9:12.13,(7.25,-11.19,;8.58,-11.96,;8.58,-13.5,;9.91,-11.19,;11.25,-11.96,;12.58,-11.19,;13.91,-11.96,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,)| Show InChI InChI=1S/C28H33Cl2N5O5/c1-34(2)12-11-23(36)35-19-9-5-17(6-10-19)25(35)27(38)33-22(28(39)40)13-16-3-7-18(8-4-16)32-26(37)24-20(29)14-31-15-21(24)30/h3-4,7-8,14-15,17,19,22,25H,5-6,9-13H2,1-2H3,(H,32,37)(H,33,38)(H,39,40)/t17?,19?,22-,25-/m0/s1 | PDB
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| n/a | n/a | 180 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM16835
((2S)-2-{[(3S)-2-(4-cyclohexylbutanoyl)-2-azabicycl...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)CCCC1CCCCC1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.98,-11.14,;14.47,-11.54,;11.89,-12.23,;10.4,-11.83,;9.31,-12.92,;7.83,-12.52,;7.55,-11.01,;6.1,-10.49,;4.93,-11.48,;5.2,-13,;6.65,-13.52,)| Show InChI InChI=1S/C33H40Cl2N4O5/c34-25-18-36-19-26(35)29(25)31(41)37-23-13-9-21(10-14-23)17-27(33(43)44)38-32(42)30-22-11-15-24(16-12-22)39(30)28(40)8-4-7-20-5-2-1-3-6-20/h9-10,13-14,18-20,22,24,27,30H,1-8,11-12,15-17H2,(H,37,41)(H,38,42)(H,43,44)/t22?,24?,27-,30-/m0/s1 | PDB
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| n/a | n/a | 250 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM16859
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)Nc1ccccc1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;13.91,-11.96,;11.25,-11.96,;11.25,-13.5,;9.91,-14.27,;9.91,-15.81,;11.25,-16.58,;12.58,-15.81,;12.58,-14.27,)| Show InChI InChI=1S/C30H29Cl2N5O5/c31-22-15-33-16-23(32)25(22)27(38)34-20-10-6-17(7-11-20)14-24(29(40)41)36-28(39)26-18-8-12-21(13-9-18)37(26)30(42)35-19-4-2-1-3-5-19/h1-7,10-11,15-16,18,21,24,26H,8-9,12-14H2,(H,34,38)(H,35,42)(H,36,39)(H,40,41)/t18?,21?,24-,26-/m0/s1 | PDB
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| n/a | n/a | 260 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA.... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM16864
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES Cc1ccc(CCN2C3CCC(CC3)[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)cc1 |r,wU:14.16,18.19,TLB:15:14:10.9:12.13,THB:6:7:10.9:12.13,(11.25,-18.12,;11.25,-16.58,;9.91,-15.81,;9.91,-14.27,;11.25,-13.5,;11.25,-11.96,;12.58,-11.19,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,;12.58,-14.27,;12.58,-15.81,)| Show InChI InChI=1S/C32H34Cl2N4O4/c1-19-2-4-20(5-3-19)14-15-38-24-12-8-22(9-13-24)29(38)31(40)37-27(32(41)42)16-21-6-10-23(11-7-21)36-30(39)28-25(33)17-35-18-26(28)34/h2-7,10-11,17-18,22,24,27,29H,8-9,12-16H2,1H3,(H,36,39)(H,37,40)(H,41,42)/t22?,24?,27-,29-/m0/s1 | PDB
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| n/a | n/a | 260 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM16863
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1CCCc1ccccc1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;11.25,-11.96,;11.25,-13.5,;9.91,-14.27,;8.58,-13.5,;7.25,-14.27,;7.25,-15.81,;8.58,-16.58,;9.91,-15.81,)| Show InChI InChI=1S/C32H34Cl2N4O4/c33-25-18-35-19-26(34)28(25)30(39)36-23-12-8-21(9-13-23)17-27(32(41)42)37-31(40)29-22-10-14-24(15-11-22)38(29)16-4-7-20-5-2-1-3-6-20/h1-3,5-6,8-9,12-13,18-19,22,24,27,29H,4,7,10-11,14-17H2,(H,36,39)(H,37,40)(H,41,42)/t22?,24?,27-,29-/m0/s1 | PDB
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| n/a | n/a | 260 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM16859
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)Nc1ccccc1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;13.91,-11.96,;11.25,-11.96,;11.25,-13.5,;9.91,-14.27,;9.91,-15.81,;11.25,-16.58,;12.58,-15.81,;12.58,-14.27,)| Show InChI InChI=1S/C30H29Cl2N5O5/c31-22-15-33-16-23(32)25(22)27(38)34-20-10-6-17(7-11-20)14-24(29(40)41)36-28(39)26-18-8-12-21(13-9-18)37(26)30(42)35-19-4-2-1-3-5-19/h1-7,10-11,15-16,18,21,24,26H,8-9,12-14H2,(H,34,38)(H,35,42)(H,36,39)(H,40,41)/t18?,21?,24-,26-/m0/s1 | PDB
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| n/a | n/a | 290 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM16865
((2S)-2-{[(3S)-2-benzyl-2-azabicyclo[2.2.2]octan-3-...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1Cc1ccccc1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;11.25,-11.96,;9.91,-11.19,;8.58,-11.96,;8.58,-13.5,;9.91,-14.27,;11.25,-13.5,)| Show InChI InChI=1S/C30H30Cl2N4O4/c31-23-15-33-16-24(32)26(23)28(37)34-21-10-6-18(7-11-21)14-25(30(39)40)35-29(38)27-20-8-12-22(13-9-20)36(27)17-19-4-2-1-3-5-19/h1-7,10-11,15-16,20,22,25,27H,8-9,12-14,17H2,(H,34,37)(H,35,38)(H,39,40)/t20?,22?,25-,27-/m0/s1 | PDB
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| n/a | n/a | 310 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM16831
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES CC(C)(C)C(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O |r,wU:13.15,17.18,TLB:14:13:9.8:11.12,THB:4:6:9.8:11.12,(10.4,-11.83,;11.89,-12.23,;12.29,-13.72,;10.8,-13.32,;12.98,-11.14,;14.47,-11.54,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,)| Show InChI InChI=1S/C28H32Cl2N4O5/c1-28(2,3)27(39)34-18-10-6-16(7-11-18)23(34)25(36)33-21(26(37)38)12-15-4-8-17(9-5-15)32-24(35)22-19(29)13-31-14-20(22)30/h4-5,8-9,13-14,16,18,21,23H,6-7,10-12H2,1-3H3,(H,32,35)(H,33,36)(H,37,38)/t16?,18?,21-,23-/m0/s1 | PDB
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| n/a | n/a | 390 | n/a | n/a | n/a | n/a | 7.4 | 22 |
Johnson & Johnson Pharmaceutical
| Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA.... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM16842
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)c1ccccc1F |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;13.91,-11.96,;11.25,-11.96,;9.91,-11.19,;8.58,-11.96,;8.58,-13.5,;9.91,-14.27,;11.25,-13.5,;12.58,-14.27,)| Show InChI InChI=1S/C30H27Cl2FN4O5/c31-21-14-34-15-22(32)25(21)27(38)35-18-9-5-16(6-10-18)13-24(30(41)42)36-28(39)26-17-7-11-19(12-8-17)37(26)29(40)20-3-1-2-4-23(20)33/h1-6,9-10,14-15,17,19,24,26H,7-8,11-13H2,(H,35,38)(H,36,39)(H,41,42)/t17?,19?,24-,26-/m0/s1 | PDB
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| n/a | n/a | 440 | n/a | n/a | n/a | n/a | 7.4 | 22 |
Johnson & Johnson Pharmaceutical
| Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA.... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM16864
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES Cc1ccc(CCN2C3CCC(CC3)[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)cc1 |r,wU:14.16,18.19,TLB:15:14:10.9:12.13,THB:6:7:10.9:12.13,(11.25,-18.12,;11.25,-16.58,;9.91,-15.81,;9.91,-14.27,;11.25,-13.5,;11.25,-11.96,;12.58,-11.19,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,;12.58,-14.27,;12.58,-15.81,)| Show InChI InChI=1S/C32H34Cl2N4O4/c1-19-2-4-20(5-3-19)14-15-38-24-12-8-22(9-13-24)29(38)31(40)37-27(32(41)42)16-21-6-10-23(11-7-21)36-30(39)28-25(33)17-35-18-26(28)34/h2-7,10-11,17-18,22,24,27,29H,8-9,12-16H2,1H3,(H,36,39)(H,37,40)(H,41,42)/t22?,24?,27-,29-/m0/s1 | PDB
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| n/a | n/a | 500 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA.... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM16865
((2S)-2-{[(3S)-2-benzyl-2-azabicyclo[2.2.2]octan-3-...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1Cc1ccccc1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;11.25,-11.96,;9.91,-11.19,;8.58,-11.96,;8.58,-13.5,;9.91,-14.27,;11.25,-13.5,)| Show InChI InChI=1S/C30H30Cl2N4O4/c31-23-15-33-16-24(32)26(23)28(37)34-21-10-6-18(7-11-21)14-25(30(39)40)35-29(38)27-20-8-12-22(13-9-20)36(27)17-19-4-2-1-3-5-19/h1-7,10-11,15-16,20,22,25,27H,8-9,12-14,17H2,(H,34,37)(H,35,38)(H,39,40)/t20?,22?,25-,27-/m0/s1 | PDB
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| n/a | n/a | 540 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA.... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM16860
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES Cc1ccc(NC(=O)N2C3CCC(CC3)[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)cc1 |r,wU:15.17,19.20,TLB:16:15:11.10:13.14,THB:6:8:11.10:13.14,(11.25,-18.12,;11.25,-16.58,;9.91,-15.81,;9.91,-14.27,;11.25,-13.5,;11.25,-11.96,;12.58,-11.19,;13.91,-11.96,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,;12.58,-14.27,;12.58,-15.81,)| Show InChI InChI=1S/C31H31Cl2N5O5/c1-17-2-8-21(9-3-17)36-31(43)38-22-12-6-19(7-13-22)27(38)29(40)37-25(30(41)42)14-18-4-10-20(11-5-18)35-28(39)26-23(32)15-34-16-24(26)33/h2-5,8-11,15-16,19,22,25,27H,6-7,12-14H2,1H3,(H,35,39)(H,36,43)(H,37,40)(H,41,42)/t19?,22?,25-,27-/m0/s1 | PDB
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| n/a | n/a | 580 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA.... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM16831
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)Show SMILES CC(C)(C)C(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O |r,wU:13.15,17.18,TLB:14:13:9.8:11.12,THB:4:6:9.8:11.12,(10.4,-11.83,;11.89,-12.23,;12.29,-13.72,;10.8,-13.32,;12.98,-11.14,;14.47,-11.54,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,)| Show InChI InChI=1S/C28H32Cl2N4O5/c1-28(2,3)27(39)34-18-10-6-16(7-11-18)23(34)25(36)33-21(26(37)38)12-15-4-8-17(9-5-15)32-24(35)22-19(29)13-31-14-20(22)30/h4-5,8-9,13-14,16,18,21,23H,6-7,10-12H2,1-3H3,(H,32,35)(H,33,36)(H,37,38)/t16?,18?,21-,23-/m0/s1 | PDB
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| PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 830 | n/a | n/a | n/a | n/a | n/a | 4 |
Johnson & Johnson Pharmaceutical
| Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad... |
Bioorg Med Chem 13: 6693-702 (2005)
Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1 |
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Ligand-Target Pair | |
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