Found 8 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-1 [T112H]
(Homo sapiens (Human)) | BDBM17223
((2S)-2-{[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2cc(Cl)nc(Cl)c2)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1ccccc1 |r,wU:25.26,3.23,TLB:23:25:28.27:30.31,THB:33:32:28.27:30.31,(27.15,-19.67,;25.82,-18.9,;24.49,-19.67,;25.82,-17.36,;27.15,-16.59,;28.49,-17.36,;29.82,-16.59,;31.15,-17.36,;31.15,-18.9,;32.49,-19.67,;33.82,-18.9,;33.82,-17.36,;35.16,-19.67,;36.49,-18.9,;37.82,-19.67,;39.16,-18.9,;37.82,-21.21,;36.49,-21.98,;36.49,-23.52,;35.16,-21.21,;29.82,-19.67,;28.49,-18.9,;24.49,-16.59,;24.09,-15.1,;25.18,-14.01,;22.6,-14.71,;22.6,-13.17,;23.93,-12.4,;23.45,-13.27,;22.12,-14.04,;20.78,-13.27,;21.27,-12.4,;22.12,-15.58,;21.35,-16.92,;20.95,-18.41,;22.68,-17.69,;19.81,-16.92,;19.04,-15.58,;17.5,-15.58,;16.73,-16.92,;17.5,-18.25,;19.04,-18.25,)| Show InChI InChI=1S/C29H28Cl2N4O6S/c30-24-15-19(16-25(31)34-24)27(36)32-20-10-6-17(7-11-20)14-23(29(38)39)33-28(37)26-18-8-12-21(13-9-18)35(26)42(40,41)22-4-2-1-3-5-22/h1-7,10-11,15-16,18,21,23,26H,8-9,12-14H2,(H,32,36)(H,33,37)(H,38,39)/t18?,21?,23-,26-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | 7.4 | 23 |
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 14: 4208-16 (2006)
Article DOI: 10.1016/j.bmc.2006.01.067
BindingDB Entry DOI: 10.7270/Q2RJ4GR4 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM17224
((2S)-2-{[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2...)Show SMILES OC(=O)[C@H](Cc1ccc(cc1)N1C(=O)c2ccccc2C1=O)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1ccccc1 |r,wU:25.27,3.24,TLB:23:25:28.27:30.31,THB:33:32:28.27:30.31,(27.15,-19.67,;25.82,-18.9,;24.49,-19.67,;25.82,-17.36,;27.15,-16.59,;28.49,-17.36,;29.82,-16.59,;31.15,-17.36,;31.15,-18.9,;29.82,-19.67,;28.49,-18.9,;32.49,-19.67,;33.86,-18.98,;34.11,-17.46,;34.95,-20.07,;36.49,-19.99,;37.32,-21.29,;36.62,-22.66,;35.08,-22.73,;34.24,-21.44,;32.72,-21.19,;31.63,-22.28,;24.49,-16.59,;24.09,-15.1,;25.18,-14.01,;22.6,-14.71,;22.6,-13.17,;23.93,-12.4,;23.45,-13.27,;22.12,-14.04,;20.78,-13.27,;21.27,-12.4,;22.12,-15.58,;21.35,-16.92,;20.95,-18.41,;22.68,-17.69,;19.81,-16.92,;19.04,-15.58,;17.5,-15.58,;16.73,-16.92,;17.5,-18.25,;19.04,-18.25,)| Show InChI InChI=1S/C31H29N3O7S/c35-28(27-20-12-16-22(17-13-20)34(27)42(40,41)23-6-2-1-3-7-23)32-26(31(38)39)18-19-10-14-21(15-11-19)33-29(36)24-8-4-5-9-25(24)30(33)37/h1-11,14-15,20,22,26-27H,12-13,16-18H2,(H,32,35)(H,38,39)/t20?,22?,26-,27-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
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Similars
| Article
PubMed
| n/a | n/a | 26 | n/a | n/a | n/a | n/a | 7.4 | 23 |
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 14: 4208-16 (2006)
Article DOI: 10.1016/j.bmc.2006.01.067
BindingDB Entry DOI: 10.7270/Q2RJ4GR4 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM17222
((2S)-2-{[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccncc2)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1ccccc1 |r,wU:23.24,3.21,TLB:21:23:26.25:28.29,THB:31:30:26.25:28.29,(27.15,-19.67,;25.82,-18.9,;24.49,-19.67,;25.82,-17.36,;27.15,-16.59,;28.49,-17.36,;29.82,-16.59,;31.15,-17.36,;31.15,-18.9,;32.49,-19.67,;33.82,-18.9,;33.82,-17.36,;35.16,-19.67,;35.16,-21.21,;36.49,-21.98,;37.82,-21.21,;37.82,-19.67,;36.49,-18.9,;29.82,-19.67,;28.49,-18.9,;24.49,-16.59,;24.09,-15.1,;25.18,-14.01,;22.6,-14.71,;22.6,-13.17,;23.93,-12.4,;23.45,-13.27,;22.12,-14.04,;20.78,-13.27,;21.27,-12.4,;22.12,-15.58,;21.35,-16.92,;20.95,-18.41,;22.68,-17.69,;19.81,-16.92,;19.04,-15.58,;17.5,-15.58,;16.73,-16.92,;17.5,-18.25,;19.04,-18.25,)| Show InChI InChI=1S/C29H30N4O6S/c34-27(21-14-16-30-17-15-21)31-22-10-6-19(7-11-22)18-25(29(36)37)32-28(35)26-20-8-12-23(13-9-20)33(26)40(38,39)24-4-2-1-3-5-24/h1-7,10-11,14-17,20,23,25-26H,8-9,12-13,18H2,(H,31,34)(H,32,35)(H,36,37)/t20?,23?,25-,26-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 36 | n/a | n/a | n/a | n/a | 7.4 | 23 |
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 14: 4208-16 (2006)
Article DOI: 10.1016/j.bmc.2006.01.067
BindingDB Entry DOI: 10.7270/Q2RJ4GR4 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1 [T112H]
(Homo sapiens (Human)) | BDBM17225
((2S)-2-{[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2...)Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@@H]2C3CCC(CC3)N2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r,wU:15.14,11.11,TLB:13:15:18.17:20.21,THB:23:22:18.17:20.21,(36.49,-18.9,;35.16,-19.67,;35.16,-21.21,;33.82,-18.9,;33.82,-17.36,;32.49,-19.67,;31.15,-18.9,;31.15,-17.36,;29.82,-16.59,;28.49,-17.36,;27.15,-16.59,;25.82,-17.36,;24.49,-16.59,;24.09,-15.1,;25.18,-14.01,;22.6,-14.71,;22.6,-13.17,;23.93,-12.4,;23.45,-13.27,;22.12,-14.04,;20.78,-13.27,;21.27,-12.4,;22.12,-15.58,;21.35,-16.92,;20.95,-18.41,;22.68,-17.69,;19.81,-16.92,;19.04,-15.58,;17.5,-15.58,;16.73,-16.92,;17.5,-18.25,;19.04,-18.25,;25.82,-18.9,;27.15,-19.67,;24.49,-19.67,;28.49,-18.9,;29.82,-19.67,)| Show InChI InChI=1S/C26H31N3O7S/c1-28(2)26(33)36-20-14-8-17(9-15-20)16-22(25(31)32)27-24(30)23-18-10-12-19(13-11-18)29(23)37(34,35)21-6-4-3-5-7-21/h3-9,14-15,18-19,22-23H,10-13,16H2,1-2H3,(H,27,30)(H,31,32)/t18?,19?,22-,23-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 39 | n/a | n/a | n/a | n/a | 7.4 | 23 |
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 14: 4208-16 (2006)
Article DOI: 10.1016/j.bmc.2006.01.067
BindingDB Entry DOI: 10.7270/Q2RJ4GR4 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM17223
((2S)-2-{[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2cc(Cl)nc(Cl)c2)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1ccccc1 |r,wU:25.26,3.23,TLB:23:25:28.27:30.31,THB:33:32:28.27:30.31,(27.15,-19.67,;25.82,-18.9,;24.49,-19.67,;25.82,-17.36,;27.15,-16.59,;28.49,-17.36,;29.82,-16.59,;31.15,-17.36,;31.15,-18.9,;32.49,-19.67,;33.82,-18.9,;33.82,-17.36,;35.16,-19.67,;36.49,-18.9,;37.82,-19.67,;39.16,-18.9,;37.82,-21.21,;36.49,-21.98,;36.49,-23.52,;35.16,-21.21,;29.82,-19.67,;28.49,-18.9,;24.49,-16.59,;24.09,-15.1,;25.18,-14.01,;22.6,-14.71,;22.6,-13.17,;23.93,-12.4,;23.45,-13.27,;22.12,-14.04,;20.78,-13.27,;21.27,-12.4,;22.12,-15.58,;21.35,-16.92,;20.95,-18.41,;22.68,-17.69,;19.81,-16.92,;19.04,-15.58,;17.5,-15.58,;16.73,-16.92,;17.5,-18.25,;19.04,-18.25,)| Show InChI InChI=1S/C29H28Cl2N4O6S/c30-24-15-19(16-25(31)34-24)27(36)32-20-10-6-17(7-11-20)14-23(29(38)39)33-28(37)26-18-8-12-21(13-9-18)35(26)42(40,41)22-4-2-1-3-5-22/h1-7,10-11,15-16,18,21,23,26H,8-9,12-14H2,(H,32,36)(H,33,37)(H,38,39)/t18?,21?,23-,26-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 46 | n/a | n/a | n/a | n/a | 7.4 | 23 |
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 14: 4208-16 (2006)
Article DOI: 10.1016/j.bmc.2006.01.067
BindingDB Entry DOI: 10.7270/Q2RJ4GR4 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM17224
((2S)-2-{[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2...)Show SMILES OC(=O)[C@H](Cc1ccc(cc1)N1C(=O)c2ccccc2C1=O)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1ccccc1 |r,wU:25.27,3.24,TLB:23:25:28.27:30.31,THB:33:32:28.27:30.31,(27.15,-19.67,;25.82,-18.9,;24.49,-19.67,;25.82,-17.36,;27.15,-16.59,;28.49,-17.36,;29.82,-16.59,;31.15,-17.36,;31.15,-18.9,;29.82,-19.67,;28.49,-18.9,;32.49,-19.67,;33.86,-18.98,;34.11,-17.46,;34.95,-20.07,;36.49,-19.99,;37.32,-21.29,;36.62,-22.66,;35.08,-22.73,;34.24,-21.44,;32.72,-21.19,;31.63,-22.28,;24.49,-16.59,;24.09,-15.1,;25.18,-14.01,;22.6,-14.71,;22.6,-13.17,;23.93,-12.4,;23.45,-13.27,;22.12,-14.04,;20.78,-13.27,;21.27,-12.4,;22.12,-15.58,;21.35,-16.92,;20.95,-18.41,;22.68,-17.69,;19.81,-16.92,;19.04,-15.58,;17.5,-15.58,;16.73,-16.92,;17.5,-18.25,;19.04,-18.25,)| Show InChI InChI=1S/C31H29N3O7S/c35-28(27-20-12-16-22(17-13-20)34(27)42(40,41)23-6-2-1-3-7-23)32-26(31(38)39)18-19-10-14-21(15-11-19)33-29(36)24-8-4-5-9-25(24)30(33)37/h1-11,14-15,20,22,26-27H,12-13,16-18H2,(H,32,35)(H,38,39)/t20?,22?,26-,27-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 110 | n/a | n/a | n/a | n/a | 7.4 | 23 |
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 14: 4208-16 (2006)
Article DOI: 10.1016/j.bmc.2006.01.067
BindingDB Entry DOI: 10.7270/Q2RJ4GR4 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM17222
((2S)-2-{[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccncc2)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1ccccc1 |r,wU:23.24,3.21,TLB:21:23:26.25:28.29,THB:31:30:26.25:28.29,(27.15,-19.67,;25.82,-18.9,;24.49,-19.67,;25.82,-17.36,;27.15,-16.59,;28.49,-17.36,;29.82,-16.59,;31.15,-17.36,;31.15,-18.9,;32.49,-19.67,;33.82,-18.9,;33.82,-17.36,;35.16,-19.67,;35.16,-21.21,;36.49,-21.98,;37.82,-21.21,;37.82,-19.67,;36.49,-18.9,;29.82,-19.67,;28.49,-18.9,;24.49,-16.59,;24.09,-15.1,;25.18,-14.01,;22.6,-14.71,;22.6,-13.17,;23.93,-12.4,;23.45,-13.27,;22.12,-14.04,;20.78,-13.27,;21.27,-12.4,;22.12,-15.58,;21.35,-16.92,;20.95,-18.41,;22.68,-17.69,;19.81,-16.92,;19.04,-15.58,;17.5,-15.58,;16.73,-16.92,;17.5,-18.25,;19.04,-18.25,)| Show InChI InChI=1S/C29H30N4O6S/c34-27(21-14-16-30-17-15-21)31-22-10-6-19(7-11-22)18-25(29(36)37)32-28(35)26-20-8-12-23(13-9-20)33(26)40(38,39)24-4-2-1-3-5-24/h1-7,10-11,14-17,20,23,25-26H,8-9,12-13,18H2,(H,31,34)(H,32,35)(H,36,37)/t20?,23?,25-,26-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 120 | n/a | n/a | n/a | n/a | 7.4 | 23 |
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 14: 4208-16 (2006)
Article DOI: 10.1016/j.bmc.2006.01.067
BindingDB Entry DOI: 10.7270/Q2RJ4GR4 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM17225
((2S)-2-{[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2...)Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@@H]2C3CCC(CC3)N2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r,wU:15.14,11.11,TLB:13:15:18.17:20.21,THB:23:22:18.17:20.21,(36.49,-18.9,;35.16,-19.67,;35.16,-21.21,;33.82,-18.9,;33.82,-17.36,;32.49,-19.67,;31.15,-18.9,;31.15,-17.36,;29.82,-16.59,;28.49,-17.36,;27.15,-16.59,;25.82,-17.36,;24.49,-16.59,;24.09,-15.1,;25.18,-14.01,;22.6,-14.71,;22.6,-13.17,;23.93,-12.4,;23.45,-13.27,;22.12,-14.04,;20.78,-13.27,;21.27,-12.4,;22.12,-15.58,;21.35,-16.92,;20.95,-18.41,;22.68,-17.69,;19.81,-16.92,;19.04,-15.58,;17.5,-15.58,;16.73,-16.92,;17.5,-18.25,;19.04,-18.25,;25.82,-18.9,;27.15,-19.67,;24.49,-19.67,;28.49,-18.9,;29.82,-19.67,)| Show InChI InChI=1S/C26H31N3O7S/c1-28(2)26(33)36-20-14-8-17(9-15-20)16-22(25(31)32)27-24(30)23-18-10-12-19(13-11-18)29(23)37(34,35)21-6-4-3-5-7-21/h3-9,14-15,18-19,22-23H,10-13,16H2,1-2H3,(H,27,30)(H,31,32)/t18?,19?,22-,23-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 440 | n/a | n/a | n/a | n/a | 7.4 | 23 |
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 14: 4208-16 (2006)
Article DOI: 10.1016/j.bmc.2006.01.067
BindingDB Entry DOI: 10.7270/Q2RJ4GR4 |
More data for this
Ligand-Target Pair | |
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