Found 33 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
(Homo sapiens (Human)) | BDBM50423847
(CHEMBL1940750)Show SMILES Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@@H](CC4)C(O)=O)cc3o2)c2ccccc12 |r,wU:24.28,18.19,15.15,wD:21.21,(-8.71,-.27,;-7.46,.64,;-6,.16,;-5.09,1.4,;-3.55,1.4,;-2.64,.14,;-1.17,.62,;.16,-.15,;1.5,.62,;1.49,2.17,;2.83,2.94,;4.16,2.18,;4.17,.64,;5.49,2.95,;5.64,4.48,;7.15,4.81,;7.77,6.22,;7.92,3.48,;6.9,2.33,;7.22,.82,;8.69,.35,;9.83,1.38,;11.17,.62,;12.49,1.4,;12.47,2.95,;11.13,3.7,;9.8,2.91,;13.8,3.73,;15.14,2.98,;13.78,5.27,;.16,2.93,;-1.17,2.17,;-2.64,2.65,;-6,2.65,;-5.68,4.15,;-6.82,5.18,;-8.28,4.7,;-8.6,3.2,;-7.46,2.18,)| Show InChI InChI=1S/C30H32FN3O5/c1-33-16-24(23-4-2-3-5-26(23)33)29-32-25-11-6-18(12-27(25)39-29)13-28(35)34-15-20(31)14-21(34)17-38-22-9-7-19(8-10-22)30(36)37/h2-6,11-12,16,19-22H,7-10,13-15,17H2,1H3,(H,36,37)/t19-,20-,21-,22-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis |
Bioorg Med Chem 20: 1201-12 (2012)
Article DOI: 10.1016/j.bmc.2011.12.045
BindingDB Entry DOI: 10.7270/Q2XG9SFK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423857
(CHEMBL1940761)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(Nc2nc3ccccc3s2)c(Cl)c1 |r,wU:3.2,13.14,11.11,wD:6.9,(39.21,-39.9,;37.86,-39.15,;37.84,-37.61,;36.54,-39.93,;36.56,-41.47,;35.24,-42.26,;33.89,-41.5,;33.86,-39.97,;35.19,-39.18,;32.75,-42.53,;31.28,-42.06,;30.96,-40.55,;31.99,-39.4,;31.21,-38.07,;31.83,-36.66,;29.71,-38.4,;29.56,-39.92,;28.23,-40.7,;28.23,-42.24,;26.89,-39.93,;25.56,-40.71,;24.22,-39.95,;22.9,-40.71,;22.89,-42.26,;21.56,-43.03,;20.23,-42.26,;18.82,-42.89,;17.79,-41.74,;16.26,-41.74,;15.5,-40.42,;16.27,-39.09,;17.8,-39.09,;18.56,-40.42,;20.06,-40.73,;24.23,-43.03,;24.23,-44.57,;25.56,-42.26,)| Show InChI InChI=1S/C27H29ClFN3O4S/c28-21-11-16(5-10-22(21)30-27-31-23-3-1-2-4-24(23)37-27)12-25(33)32-14-18(29)13-19(32)15-36-20-8-6-17(7-9-20)26(34)35/h1-5,10-11,17-20H,6-9,12-15H2,(H,30,31)(H,34,35)/t17-,18-,19-,20-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis |
Bioorg Med Chem 20: 1201-12 (2012)
Article DOI: 10.1016/j.bmc.2011.12.045
BindingDB Entry DOI: 10.7270/Q2XG9SFK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423863
(CHEMBL1940902)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1cc(Cl)c(Nc2nc3ccccc3s2)cc1F |r,wU:3.2,13.14,11.11,wD:6.9,(39.3,-4.63,;37.96,-3.88,;37.94,-2.34,;36.63,-4.66,;36.65,-6.2,;35.33,-6.99,;33.98,-6.23,;33.96,-4.7,;35.29,-3.91,;32.84,-7.26,;31.38,-6.78,;31.06,-5.28,;32.08,-4.13,;31.31,-2.8,;31.93,-1.39,;29.8,-3.13,;29.65,-4.65,;28.32,-5.43,;28.33,-6.97,;26.98,-4.66,;25.65,-5.44,;25.66,-6.99,;24.32,-7.76,;24.32,-9.3,;22.99,-6.99,;21.65,-7.76,;20.32,-6.99,;18.91,-7.62,;17.88,-6.47,;16.36,-6.47,;15.59,-5.15,;16.36,-3.82,;17.89,-3.82,;18.65,-5.15,;20.16,-5.46,;22.99,-5.44,;24.32,-4.67,;24.31,-3.13,)| Show InChI InChI=1S/C27H28ClF2N3O4S/c28-20-9-16(21(30)12-23(20)32-27-31-22-3-1-2-4-24(22)38-27)10-25(34)33-13-17(29)11-18(33)14-37-19-7-5-15(6-8-19)26(35)36/h1-4,9,12,15,17-19H,5-8,10-11,13-14H2,(H,31,32)(H,35,36)/t15-,17-,18-,19-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis |
Bioorg Med Chem 20: 1201-12 (2012)
Article DOI: 10.1016/j.bmc.2011.12.045
BindingDB Entry DOI: 10.7270/Q2XG9SFK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423864
(CHEMBL1940903)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1cc(Cl)c(Nc2nc3cc(F)ccc3s2)cc1F |r,wU:3.2,13.14,11.11,wD:6.9,(12.7,-12.21,;11.36,-11.46,;11.34,-9.92,;10.03,-12.24,;10.05,-13.79,;8.73,-14.57,;7.38,-13.81,;7.36,-12.28,;8.69,-11.49,;6.24,-14.84,;4.78,-14.37,;4.46,-12.86,;5.48,-11.71,;4.71,-10.38,;5.33,-8.97,;3.2,-10.71,;3.05,-12.24,;1.72,-13.01,;1.73,-14.55,;.38,-12.25,;-.95,-13.02,;-.94,-14.57,;-2.28,-15.34,;-2.28,-16.88,;-3.61,-14.57,;-4.95,-15.34,;-6.28,-14.57,;-7.69,-15.2,;-8.72,-14.05,;-10.24,-14.05,;-11.01,-12.73,;-12.56,-12.73,;-10.24,-11.4,;-8.71,-11.4,;-7.95,-12.73,;-6.44,-13.04,;-3.61,-13.02,;-2.28,-12.26,;-2.29,-10.72,)| Show InChI InChI=1S/C27H27ClF3N3O4S/c28-20-7-15(21(31)11-22(20)32-27-33-23-10-16(29)3-6-24(23)39-27)8-25(35)34-12-17(30)9-18(34)13-38-19-4-1-14(2-5-19)26(36)37/h3,6-7,10-11,14,17-19H,1-2,4-5,8-9,12-13H2,(H,32,33)(H,36,37)/t14-,17-,18-,19-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis |
Bioorg Med Chem 20: 1201-12 (2012)
Article DOI: 10.1016/j.bmc.2011.12.045
BindingDB Entry DOI: 10.7270/Q2XG9SFK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423861
(CHEMBL1940765)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(Nc2nc3cc(F)ccc3s2)c(Cl)c1 |r,wU:3.2,13.14,11.11,wD:6.9,(41.59,4.26,;40.24,5.01,;40.22,6.55,;38.92,4.23,;38.94,2.69,;37.62,1.9,;36.27,2.66,;36.24,4.19,;37.57,4.98,;35.13,1.63,;33.66,2.11,;33.34,3.61,;34.37,4.76,;33.59,6.09,;34.21,7.5,;32.09,5.76,;31.94,4.24,;30.61,3.46,;30.61,1.92,;29.27,4.23,;27.94,3.45,;26.6,4.22,;25.28,3.45,;25.27,1.9,;23.94,1.13,;22.61,1.9,;21.2,1.27,;20.17,2.42,;18.64,2.42,;17.88,3.74,;16.34,3.74,;18.65,5.07,;20.18,5.07,;20.94,3.74,;22.44,3.43,;26.61,1.13,;26.61,-.41,;27.94,1.9,)| Show InChI InChI=1S/C27H28ClF2N3O4S/c28-21-9-15(1-7-22(21)31-27-32-23-12-17(29)4-8-24(23)38-27)10-25(34)33-13-18(30)11-19(33)14-37-20-5-2-16(3-6-20)26(35)36/h1,4,7-9,12,16,18-20H,2-3,5-6,10-11,13-14H2,(H,31,32)(H,35,36)/t16-,18-,19-,20-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis |
Bioorg Med Chem 20: 1201-12 (2012)
Article DOI: 10.1016/j.bmc.2011.12.045
BindingDB Entry DOI: 10.7270/Q2XG9SFK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423851
(CHEMBL1940754)Show SMILES Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@@H](CC4)C(O)=O)c(F)c3o2)c2ccccc12 |r,wU:24.28,18.19,15.15,wD:21.21,(-11.23,-18.55,;-9.97,-17.65,;-8.51,-18.13,;-7.6,-16.89,;-6.06,-16.89,;-5.16,-18.14,;-3.68,-17.67,;-2.35,-18.44,;-1.01,-17.67,;-1.02,-16.12,;.31,-15.34,;1.65,-16.11,;1.66,-17.65,;2.98,-15.33,;3.13,-13.8,;4.64,-13.48,;5.26,-12.07,;5.41,-14.81,;4.39,-15.96,;4.71,-17.46,;6.17,-17.94,;7.31,-16.91,;8.66,-17.67,;9.98,-16.88,;9.96,-15.34,;8.62,-14.59,;7.29,-15.38,;11.29,-14.55,;12.63,-15.31,;11.27,-13.01,;-2.35,-15.35,;-2.36,-13.81,;-3.68,-16.12,;-5.15,-15.64,;-8.51,-15.63,;-8.19,-14.14,;-9.33,-13.11,;-10.8,-13.59,;-11.11,-15.09,;-9.97,-16.11,)| Show InChI InChI=1S/C30H31F2N3O5/c1-34-15-23(22-4-2-3-5-25(22)34)29-33-24-11-8-18(27(32)28(24)40-29)12-26(36)35-14-19(31)13-20(35)16-39-21-9-6-17(7-10-21)30(37)38/h2-5,8,11,15,17,19-21H,6-7,9-10,12-14,16H2,1H3,(H,37,38)/t17-,19-,20-,21-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis |
Bioorg Med Chem 20: 1201-12 (2012)
Article DOI: 10.1016/j.bmc.2011.12.045
BindingDB Entry DOI: 10.7270/Q2XG9SFK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423673
(CHEMBL574663)Show SMILES CO[C@H]1C[C@@H](CO[C@H]2CC[C@@H](CC2)C(O)=O)N(C1)C(=O)Cc1cc(Cl)c(NC(=O)c2cn(C)c3ccccc23)cc1Cl |r,wU:4.4,2.1,10.13,wD:7.6,(10.58,-25.22,;9.09,-24.83,;8.01,-25.93,;8.48,-27.4,;7.23,-28.3,;7.22,-29.84,;8.54,-30.62,;8.53,-32.16,;7.19,-32.91,;7.17,-34.44,;8.49,-35.23,;9.84,-34.47,;9.86,-32.93,;8.47,-36.77,;7.13,-37.53,;9.8,-37.56,;5.99,-27.4,;6.47,-25.93,;4.66,-28.17,;4.67,-29.71,;3.32,-27.4,;1.99,-28.18,;2,-29.71,;.68,-30.49,;.69,-32.03,;-.67,-29.72,;-2,-30.5,;-3.33,-29.74,;-3.34,-28.2,;-4.66,-30.51,;-4.49,-32.05,;-5.9,-32.68,;-6.22,-34.19,;-6.93,-31.54,;-8.46,-31.55,;-9.24,-30.23,;-8.48,-28.89,;-6.94,-28.88,;-6.17,-30.2,;-.67,-28.18,;.66,-27.41,;.66,-25.87,)| Show InChI InChI=1S/C31H35Cl2N3O6/c1-35-16-24(23-5-3-4-6-28(23)35)30(38)34-27-14-25(32)19(11-26(27)33)12-29(37)36-15-22(41-2)13-20(36)17-42-21-9-7-18(8-10-21)31(39)40/h3-6,11,14,16,18,20-22H,7-10,12-13,15,17H2,1-2H3,(H,34,38)(H,39,40)/t18-,20-,21-,22-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis |
Bioorg Med Chem 20: 1201-12 (2012)
Article DOI: 10.1016/j.bmc.2011.12.045
BindingDB Entry DOI: 10.7270/Q2XG9SFK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423862
(CHEMBL1940901)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(Nc2nc3c(Cl)cccc3s2)c(Cl)c1 |r,wU:3.2,13.14,11.11,wD:6.9,(10.27,-4.02,;8.93,-3.27,;8.91,-1.73,;7.61,-4.05,;7.62,-5.6,;6.3,-6.38,;4.96,-5.62,;4.93,-4.09,;6.26,-3.3,;3.82,-6.65,;2.35,-6.18,;2.03,-4.67,;3.05,-3.52,;2.28,-2.19,;2.9,-.78,;.77,-2.52,;.62,-4.05,;-.71,-4.82,;-.7,-6.36,;-2.04,-4.06,;-3.37,-4.83,;-4.71,-4.07,;-6.04,-4.83,;-6.04,-6.38,;-7.37,-7.15,;-8.71,-6.38,;-10.12,-7.01,;-11.15,-5.86,;-12.68,-5.86,;-13.46,-7.2,;-13.44,-4.54,;-12.67,-3.21,;-11.14,-3.21,;-10.37,-4.54,;-8.87,-4.85,;-4.71,-7.15,;-4.71,-8.69,;-3.37,-6.38,)| Show InChI InChI=1S/C27H28Cl2FN3O4S/c28-20-2-1-3-23-25(20)32-27(38-23)31-22-9-4-15(10-21(22)29)11-24(34)33-13-17(30)12-18(33)14-37-19-7-5-16(6-8-19)26(35)36/h1-4,9-10,16-19H,5-8,11-14H2,(H,31,32)(H,35,36)/t16-,17-,18-,19-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis |
Bioorg Med Chem 20: 1201-12 (2012)
Article DOI: 10.1016/j.bmc.2011.12.045
BindingDB Entry DOI: 10.7270/Q2XG9SFK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423849
(CHEMBL1940752)Show SMILES Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@@H](CC4)C(O)=O)cc3o2)c2cc(F)ccc12 |r,wU:24.28,18.19,15.15,wD:21.21,(-10.15,-8.86,;-8.9,-7.96,;-7.44,-8.43,;-6.53,-7.2,;-4.99,-7.2,;-4.08,-8.45,;-2.61,-7.98,;-1.28,-8.75,;.06,-7.98,;.06,-6.43,;1.39,-5.65,;2.72,-6.42,;2.73,-7.96,;4.05,-5.64,;4.2,-4.11,;5.71,-3.79,;6.33,-2.38,;6.48,-5.12,;5.46,-6.27,;5.78,-7.77,;7.25,-8.25,;8.39,-7.22,;9.73,-7.97,;11.05,-7.19,;11.04,-5.65,;9.69,-4.9,;8.36,-5.68,;12.36,-4.86,;13.7,-5.62,;12.34,-3.32,;-1.28,-5.66,;-2.61,-6.43,;-4.08,-5.95,;-7.44,-5.94,;-7.12,-4.44,;-8.26,-3.42,;-7.94,-1.91,;-9.72,-3.9,;-10.04,-5.4,;-8.9,-6.42,)| Show InChI InChI=1S/C30H31F2N3O5/c1-34-15-24(23-13-19(31)5-9-26(23)34)29-33-25-8-2-17(10-27(25)40-29)11-28(36)35-14-20(32)12-21(35)16-39-22-6-3-18(4-7-22)30(37)38/h2,5,8-10,13,15,18,20-22H,3-4,6-7,11-12,14,16H2,1H3,(H,37,38)/t18-,20-,21-,22-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis |
Bioorg Med Chem 20: 1201-12 (2012)
Article DOI: 10.1016/j.bmc.2011.12.045
BindingDB Entry DOI: 10.7270/Q2XG9SFK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423860
(CHEMBL1940764)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(Nc2nc3ccc(Cl)cc3s2)c(Cl)c1 |r,wU:3.2,11.11,13.14,wD:6.9,(13.95,3.56,;12.61,4.31,;12.59,5.85,;11.28,3.53,;11.3,1.99,;9.98,1.2,;8.64,1.96,;8.61,3.49,;9.94,4.28,;7.5,.93,;6.03,1.41,;5.71,2.91,;6.73,4.06,;5.96,5.39,;6.73,6.72,;4.45,5.06,;4.3,3.54,;2.97,2.76,;2.98,1.22,;1.64,3.53,;.3,2.75,;-1.03,3.52,;-2.36,2.75,;-2.36,1.2,;-3.7,.43,;-5.03,1.2,;-6.44,.57,;-7.47,1.72,;-8.99,1.72,;-9.76,3.04,;-8.99,4.37,;-9.76,5.71,;-7.46,4.37,;-6.7,3.04,;-5.19,2.73,;-1.03,.43,;-1.03,-1.11,;.31,1.2,)| Show InChI InChI=1S/C27H28Cl2FN3O4S/c28-17-4-8-23-24(11-17)38-27(32-23)31-22-7-1-15(9-21(22)29)10-25(34)33-13-18(30)12-19(33)14-37-20-5-2-16(3-6-20)26(35)36/h1,4,7-9,11,16,18-20H,2-3,5-6,10,12-14H2,(H,31,32)(H,35,36)/t16-,18-,19-,20-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis |
Bioorg Med Chem 20: 1201-12 (2012)
Article DOI: 10.1016/j.bmc.2011.12.045
BindingDB Entry DOI: 10.7270/Q2XG9SFK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423859
(CHEMBL1940763)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(Nc2nc3ccc(F)cc3s2)c(Cl)c1 |r,wU:3.2,13.14,11.11,wD:6.9,(39.44,-47.19,;38.1,-46.44,;38.08,-44.9,;36.77,-47.22,;36.79,-48.76,;35.47,-49.55,;34.12,-48.79,;34.1,-47.26,;35.43,-46.47,;32.98,-49.82,;31.52,-49.34,;31.2,-47.84,;32.22,-46.69,;31.45,-45.36,;32.07,-43.95,;29.94,-45.69,;29.79,-47.21,;28.46,-47.99,;28.47,-49.53,;27.12,-47.22,;25.79,-48,;24.46,-47.23,;23.13,-48,;23.13,-49.55,;21.79,-50.32,;20.46,-49.55,;19.05,-50.18,;18.02,-49.03,;16.5,-49.03,;15.73,-47.71,;16.5,-46.38,;15.73,-45.04,;18.03,-46.38,;18.79,-47.71,;20.3,-48.02,;24.46,-50.32,;24.46,-51.86,;25.8,-49.55,)| Show InChI InChI=1S/C27H28ClF2N3O4S/c28-21-9-15(1-7-22(21)31-27-32-23-8-4-17(29)12-24(23)38-27)10-25(34)33-13-18(30)11-19(33)14-37-20-5-2-16(3-6-20)26(35)36/h1,4,7-9,12,16,18-20H,2-3,5-6,10-11,13-14H2,(H,31,32)(H,35,36)/t16-,18-,19-,20-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 9.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis |
Bioorg Med Chem 20: 1201-12 (2012)
Article DOI: 10.1016/j.bmc.2011.12.045
BindingDB Entry DOI: 10.7270/Q2XG9SFK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423852
(CHEMBL1940755)Show SMILES Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@@H](CC4)C(O)=O)c(F)c3o2)c2cc(F)ccc12 |r,wU:24.28,18.19,15.15,wD:21.21,(16.47,-18.48,;17.72,-17.58,;19.18,-18.06,;20.09,-16.82,;21.63,-16.82,;22.53,-18.07,;24.01,-17.6,;25.34,-18.37,;26.68,-17.6,;26.67,-16.05,;28,-15.27,;29.34,-16.04,;29.34,-17.58,;30.67,-15.26,;30.82,-13.73,;32.33,-13.41,;32.95,-12,;33.1,-14.74,;32.07,-15.89,;32.4,-17.39,;33.86,-17.87,;35,-16.84,;36.35,-17.6,;37.67,-16.81,;37.65,-15.27,;36.31,-14.52,;34.98,-15.31,;38.98,-14.48,;40.32,-15.24,;38.96,-12.94,;25.34,-15.28,;25.33,-13.74,;24.01,-16.05,;22.54,-15.57,;19.18,-15.56,;19.5,-14.07,;18.36,-13.04,;18.68,-11.53,;16.89,-13.52,;16.58,-15.02,;17.72,-16.04,)| Show InChI InChI=1S/C30H30F3N3O5/c1-35-14-23(22-12-18(31)5-9-25(22)35)29-34-24-8-4-17(27(33)28(24)41-29)10-26(37)36-13-19(32)11-20(36)15-40-21-6-2-16(3-7-21)30(38)39/h4-5,8-9,12,14,16,19-21H,2-3,6-7,10-11,13,15H2,1H3,(H,38,39)/t16-,19-,20-,21-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis |
Bioorg Med Chem 20: 1201-12 (2012)
Article DOI: 10.1016/j.bmc.2011.12.045
BindingDB Entry DOI: 10.7270/Q2XG9SFK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423848
(CHEMBL1940751)Show SMILES Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@@H](CC4)C(O)=O)cc3o2)c2ccc(F)cc12 |r,wU:24.28,18.19,15.15,wD:21.21,(23.44,1.01,;24.68,1.91,;26.15,1.44,;27.05,2.67,;28.59,2.67,;29.5,1.42,;30.97,1.89,;32.31,1.12,;33.65,1.89,;33.64,3.44,;34.97,4.22,;36.31,3.45,;36.31,1.91,;37.64,4.23,;37.79,5.76,;39.29,6.08,;39.91,7.5,;40.07,4.75,;39.04,3.6,;39.37,2.1,;40.83,1.62,;41.97,2.65,;43.32,1.9,;44.64,2.68,;44.62,4.22,;43.27,4.97,;41.95,4.19,;45.94,5.01,;47.29,4.25,;45.93,6.55,;32.31,4.21,;30.98,3.44,;29.51,3.92,;26.15,3.93,;26.47,5.43,;25.33,6.45,;23.86,5.97,;22.71,7,;23.55,4.47,;24.69,3.45,)| Show InChI InChI=1S/C30H31F2N3O5/c1-34-15-24(23-8-5-19(31)13-26(23)34)29-33-25-9-2-17(10-27(25)40-29)11-28(36)35-14-20(32)12-21(35)16-39-22-6-3-18(4-7-22)30(37)38/h2,5,8-10,13,15,18,20-22H,3-4,6-7,11-12,14,16H2,1H3,(H,37,38)/t18-,20-,21-,22-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis |
Bioorg Med Chem 20: 1201-12 (2012)
Article DOI: 10.1016/j.bmc.2011.12.045
BindingDB Entry DOI: 10.7270/Q2XG9SFK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423850
(CHEMBL1940753)Show SMILES Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@@H](CC4)C(O)=O)cc3o2)c2cc(Cl)ccc12 |r,wU:24.28,18.19,15.15,wD:21.21,(18.86,-9.45,;20.11,-8.55,;21.58,-9.03,;22.48,-7.79,;24.02,-7.79,;24.93,-9.04,;26.4,-8.57,;27.74,-9.34,;29.07,-8.57,;29.07,-7.02,;30.4,-6.24,;31.73,-7.01,;31.74,-8.55,;33.07,-6.23,;33.22,-4.7,;34.72,-4.38,;35.34,-2.97,;35.5,-5.71,;34.47,-6.86,;34.79,-8.36,;36.26,-8.84,;37.4,-7.81,;38.75,-8.57,;40.06,-7.78,;40.05,-6.24,;38.7,-5.49,;37.37,-6.28,;41.37,-5.45,;42.71,-6.21,;41.35,-3.91,;27.73,-6.25,;26.4,-7.02,;24.93,-6.54,;21.58,-6.53,;21.89,-5.04,;20.75,-4.01,;21.07,-2.5,;19.29,-4.49,;18.98,-5.99,;20.11,-7.01,)| Show InChI InChI=1S/C30H31ClFN3O5/c1-34-15-24(23-12-19(31)5-9-26(23)34)29-33-25-8-2-17(10-27(25)40-29)11-28(36)35-14-20(32)13-21(35)16-39-22-6-3-18(4-7-22)30(37)38/h2,5,8-10,12,15,18,20-22H,3-4,6-7,11,13-14,16H2,1H3,(H,37,38)/t18-,20-,21-,22-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis |
Bioorg Med Chem 20: 1201-12 (2012)
Article DOI: 10.1016/j.bmc.2011.12.045
BindingDB Entry DOI: 10.7270/Q2XG9SFK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423855
(CHEMBL1940758)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc2nc(oc2c1)-c1cccc2ccccc12 |r,wU:3.2,13.14,11.11,wD:6.9,(13.13,-31.19,;11.78,-30.44,;11.77,-28.9,;10.46,-31.22,;10.48,-32.76,;9.16,-33.55,;7.81,-32.79,;7.79,-31.26,;9.11,-30.47,;6.67,-33.82,;5.21,-33.35,;4.88,-31.84,;5.91,-30.69,;5.13,-29.36,;5.75,-27.95,;3.63,-29.69,;3.48,-31.21,;2.15,-31.99,;2.15,-33.53,;.81,-31.22,;-.52,-32,;-.51,-33.55,;-1.85,-34.32,;-3.19,-33.55,;-4.66,-34.03,;-5.57,-32.77,;-4.65,-31.52,;-3.18,-32,;-1.85,-31.23,;-7.11,-32.77,;-7.87,-34.1,;-9.4,-34.1,;-10.18,-32.76,;-9.41,-31.43,;-10.17,-30.11,;-9.41,-28.78,;-7.87,-28.78,;-7.11,-30.11,;-7.87,-31.43,)| Show InChI InChI=1S/C31H31FN2O5/c32-22-16-23(18-38-24-11-9-21(10-12-24)31(36)37)34(17-22)29(35)15-19-8-13-27-28(14-19)39-30(33-27)26-7-3-5-20-4-1-2-6-25(20)26/h1-8,13-14,21-24H,9-12,15-18H2,(H,36,37)/t21-,22-,23-,24-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 43 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis |
Bioorg Med Chem 20: 1201-12 (2012)
Article DOI: 10.1016/j.bmc.2011.12.045
BindingDB Entry DOI: 10.7270/Q2XG9SFK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423856
(CHEMBL1940760)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc2nc(oc2c1)-c1nccc2ccccc12 |r,wU:3.2,13.14,11.11,wD:6.9,(12.36,-38.71,;11.02,-37.96,;11,-36.42,;9.7,-38.74,;9.71,-40.28,;8.4,-41.07,;7.05,-40.31,;7.02,-38.78,;8.35,-37.99,;5.91,-41.34,;4.44,-40.87,;4.12,-39.36,;5.15,-38.21,;4.37,-36.88,;4.99,-35.47,;2.87,-37.21,;2.72,-38.73,;1.39,-39.51,;1.39,-41.05,;.05,-38.74,;-1.28,-39.52,;-1.28,-41.07,;-2.61,-41.84,;-3.95,-41.07,;-5.42,-41.55,;-6.33,-40.29,;-5.42,-39.04,;-3.95,-39.52,;-2.62,-38.76,;-7.87,-40.29,;-8.63,-41.62,;-10.16,-41.62,;-10.94,-40.28,;-10.17,-38.95,;-10.93,-37.63,;-10.17,-36.31,;-8.63,-36.3,;-7.87,-37.63,;-8.63,-38.95,)| Show InChI InChI=1S/C30H30FN3O5/c31-21-15-22(17-38-23-8-6-20(7-9-23)30(36)37)34(16-21)27(35)14-18-5-10-25-26(13-18)39-29(33-25)28-24-4-2-1-3-19(24)11-12-32-28/h1-5,10-13,20-23H,6-9,14-17H2,(H,36,37)/t20-,21-,22-,23-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 59 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis |
Bioorg Med Chem 20: 1201-12 (2012)
Article DOI: 10.1016/j.bmc.2011.12.045
BindingDB Entry DOI: 10.7270/Q2XG9SFK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423863
(CHEMBL1940902)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1cc(Cl)c(Nc2nc3ccccc3s2)cc1F |r,wU:3.2,13.14,11.11,wD:6.9,(39.3,-4.63,;37.96,-3.88,;37.94,-2.34,;36.63,-4.66,;36.65,-6.2,;35.33,-6.99,;33.98,-6.23,;33.96,-4.7,;35.29,-3.91,;32.84,-7.26,;31.38,-6.78,;31.06,-5.28,;32.08,-4.13,;31.31,-2.8,;31.93,-1.39,;29.8,-3.13,;29.65,-4.65,;28.32,-5.43,;28.33,-6.97,;26.98,-4.66,;25.65,-5.44,;25.66,-6.99,;24.32,-7.76,;24.32,-9.3,;22.99,-6.99,;21.65,-7.76,;20.32,-6.99,;18.91,-7.62,;17.88,-6.47,;16.36,-6.47,;15.59,-5.15,;16.36,-3.82,;17.89,-3.82,;18.65,-5.15,;20.16,-5.46,;22.99,-5.44,;24.32,-4.67,;24.31,-3.13,)| Show InChI InChI=1S/C27H28ClF2N3O4S/c28-20-9-16(21(30)12-23(20)32-27-31-22-3-1-2-4-24(22)38-27)10-25(34)33-13-17(29)11-18(33)14-37-19-7-5-15(6-8-19)26(35)36/h1-4,9,12,15,17-19H,5-8,10-11,13-14H2,(H,31,32)(H,35,36)/t15-,17-,18-,19-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 62 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis in prese... |
Bioorg Med Chem 20: 1201-12 (2012)
Article DOI: 10.1016/j.bmc.2011.12.045
BindingDB Entry DOI: 10.7270/Q2XG9SFK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423858
(CHEMBL1940762)Show SMILES Cc1ccc2nc(Nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@@H](CC4)C(O)=O)cc3Cl)sc2c1 |r,wU:26.30,17.17,20.21,wD:23.23,(-10.05,-44.46,;-9.28,-45.79,;-10.05,-47.13,;-9.29,-48.45,;-7.76,-48.45,;-6.73,-49.59,;-5.32,-48.96,;-3.99,-49.73,;-2.66,-48.97,;-2.65,-47.42,;-1.33,-46.65,;.01,-47.41,;1.34,-46.64,;2.68,-47.4,;2.68,-48.94,;4.01,-46.63,;4.16,-45.1,;5.66,-44.78,;6.28,-43.37,;6.44,-46.11,;5.41,-47.26,;5.73,-48.76,;7.2,-49.24,;8.34,-48.2,;9.69,-48.96,;11.01,-48.18,;10.99,-46.64,;9.64,-45.89,;8.31,-46.67,;12.31,-45.85,;13.66,-46.61,;12.29,-44.31,;.01,-48.96,;-1.32,-49.74,;-1.32,-51.28,;-5.49,-47.44,;-6.99,-47.12,;-7.75,-45.8,)| Show InChI InChI=1S/C28H31ClFN3O4S/c1-16-2-8-24-25(10-16)38-28(32-24)31-23-9-3-17(11-22(23)29)12-26(34)33-14-19(30)13-20(33)15-37-21-6-4-18(5-7-21)27(35)36/h2-3,8-11,18-21H,4-7,12-15H2,1H3,(H,31,32)(H,35,36)/t18-,19-,20-,21-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 65 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis |
Bioorg Med Chem 20: 1201-12 (2012)
Article DOI: 10.1016/j.bmc.2011.12.045
BindingDB Entry DOI: 10.7270/Q2XG9SFK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423847
(CHEMBL1940750)Show SMILES Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@@H](CC4)C(O)=O)cc3o2)c2ccccc12 |r,wU:24.28,18.19,15.15,wD:21.21,(-8.71,-.27,;-7.46,.64,;-6,.16,;-5.09,1.4,;-3.55,1.4,;-2.64,.14,;-1.17,.62,;.16,-.15,;1.5,.62,;1.49,2.17,;2.83,2.94,;4.16,2.18,;4.17,.64,;5.49,2.95,;5.64,4.48,;7.15,4.81,;7.77,6.22,;7.92,3.48,;6.9,2.33,;7.22,.82,;8.69,.35,;9.83,1.38,;11.17,.62,;12.49,1.4,;12.47,2.95,;11.13,3.7,;9.8,2.91,;13.8,3.73,;15.14,2.98,;13.78,5.27,;.16,2.93,;-1.17,2.17,;-2.64,2.65,;-6,2.65,;-5.68,4.15,;-6.82,5.18,;-8.28,4.7,;-8.6,3.2,;-7.46,2.18,)| Show InChI InChI=1S/C30H32FN3O5/c1-33-16-24(23-4-2-3-5-26(23)33)29-32-25-11-6-18(12-27(25)39-29)13-28(35)34-15-20(31)14-21(34)17-38-22-9-7-19(8-10-22)30(36)37/h2-6,11-12,16,19-22H,7-10,13-15,17H2,1H3,(H,36,37)/t19-,20-,21-,22-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 121 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis in prese... |
Bioorg Med Chem 20: 1201-12 (2012)
Article DOI: 10.1016/j.bmc.2011.12.045
BindingDB Entry DOI: 10.7270/Q2XG9SFK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423864
(CHEMBL1940903)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1cc(Cl)c(Nc2nc3cc(F)ccc3s2)cc1F |r,wU:3.2,13.14,11.11,wD:6.9,(12.7,-12.21,;11.36,-11.46,;11.34,-9.92,;10.03,-12.24,;10.05,-13.79,;8.73,-14.57,;7.38,-13.81,;7.36,-12.28,;8.69,-11.49,;6.24,-14.84,;4.78,-14.37,;4.46,-12.86,;5.48,-11.71,;4.71,-10.38,;5.33,-8.97,;3.2,-10.71,;3.05,-12.24,;1.72,-13.01,;1.73,-14.55,;.38,-12.25,;-.95,-13.02,;-.94,-14.57,;-2.28,-15.34,;-2.28,-16.88,;-3.61,-14.57,;-4.95,-15.34,;-6.28,-14.57,;-7.69,-15.2,;-8.72,-14.05,;-10.24,-14.05,;-11.01,-12.73,;-12.56,-12.73,;-10.24,-11.4,;-8.71,-11.4,;-7.95,-12.73,;-6.44,-13.04,;-3.61,-13.02,;-2.28,-12.26,;-2.29,-10.72,)| Show InChI InChI=1S/C27H27ClF3N3O4S/c28-20-7-15(21(31)11-22(20)32-27-33-23-10-16(29)3-6-24(23)39-27)8-25(35)34-12-17(30)9-18(34)13-38-19-4-1-14(2-5-19)26(36)37/h3,6-7,10-11,14,17-19H,1-2,4-5,8-9,12-13H2,(H,32,33)(H,36,37)/t14-,17-,18-,19-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 127 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis in prese... |
Bioorg Med Chem 20: 1201-12 (2012)
Article DOI: 10.1016/j.bmc.2011.12.045
BindingDB Entry DOI: 10.7270/Q2XG9SFK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423857
(CHEMBL1940761)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(Nc2nc3ccccc3s2)c(Cl)c1 |r,wU:3.2,13.14,11.11,wD:6.9,(39.21,-39.9,;37.86,-39.15,;37.84,-37.61,;36.54,-39.93,;36.56,-41.47,;35.24,-42.26,;33.89,-41.5,;33.86,-39.97,;35.19,-39.18,;32.75,-42.53,;31.28,-42.06,;30.96,-40.55,;31.99,-39.4,;31.21,-38.07,;31.83,-36.66,;29.71,-38.4,;29.56,-39.92,;28.23,-40.7,;28.23,-42.24,;26.89,-39.93,;25.56,-40.71,;24.22,-39.95,;22.9,-40.71,;22.89,-42.26,;21.56,-43.03,;20.23,-42.26,;18.82,-42.89,;17.79,-41.74,;16.26,-41.74,;15.5,-40.42,;16.27,-39.09,;17.8,-39.09,;18.56,-40.42,;20.06,-40.73,;24.23,-43.03,;24.23,-44.57,;25.56,-42.26,)| Show InChI InChI=1S/C27H29ClFN3O4S/c28-21-11-16(5-10-22(21)30-27-31-23-3-1-2-4-24(23)37-27)12-25(33)32-14-18(29)13-19(32)15-36-20-8-6-17(7-9-20)26(34)35/h1-5,10-11,17-20H,6-9,12-15H2,(H,30,31)(H,34,35)/t17-,18-,19-,20-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 137 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis in prese... |
Bioorg Med Chem 20: 1201-12 (2012)
Article DOI: 10.1016/j.bmc.2011.12.045
BindingDB Entry DOI: 10.7270/Q2XG9SFK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423851
(CHEMBL1940754)Show SMILES Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@@H](CC4)C(O)=O)c(F)c3o2)c2ccccc12 |r,wU:24.28,18.19,15.15,wD:21.21,(-11.23,-18.55,;-9.97,-17.65,;-8.51,-18.13,;-7.6,-16.89,;-6.06,-16.89,;-5.16,-18.14,;-3.68,-17.67,;-2.35,-18.44,;-1.01,-17.67,;-1.02,-16.12,;.31,-15.34,;1.65,-16.11,;1.66,-17.65,;2.98,-15.33,;3.13,-13.8,;4.64,-13.48,;5.26,-12.07,;5.41,-14.81,;4.39,-15.96,;4.71,-17.46,;6.17,-17.94,;7.31,-16.91,;8.66,-17.67,;9.98,-16.88,;9.96,-15.34,;8.62,-14.59,;7.29,-15.38,;11.29,-14.55,;12.63,-15.31,;11.27,-13.01,;-2.35,-15.35,;-2.36,-13.81,;-3.68,-16.12,;-5.15,-15.64,;-8.51,-15.63,;-8.19,-14.14,;-9.33,-13.11,;-10.8,-13.59,;-11.11,-15.09,;-9.97,-16.11,)| Show InChI InChI=1S/C30H31F2N3O5/c1-34-15-23(22-4-2-3-5-25(22)34)29-33-24-11-8-18(27(32)28(24)40-29)12-26(36)35-14-19(31)13-20(35)16-39-21-9-6-17(7-10-21)30(37)38/h2-5,8,11,15,17,19-21H,6-7,9-10,12-14,16H2,1H3,(H,37,38)/t17-,19-,20-,21-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 156 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis in prese... |
Bioorg Med Chem 20: 1201-12 (2012)
Article DOI: 10.1016/j.bmc.2011.12.045
BindingDB Entry DOI: 10.7270/Q2XG9SFK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423861
(CHEMBL1940765)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(Nc2nc3cc(F)ccc3s2)c(Cl)c1 |r,wU:3.2,13.14,11.11,wD:6.9,(41.59,4.26,;40.24,5.01,;40.22,6.55,;38.92,4.23,;38.94,2.69,;37.62,1.9,;36.27,2.66,;36.24,4.19,;37.57,4.98,;35.13,1.63,;33.66,2.11,;33.34,3.61,;34.37,4.76,;33.59,6.09,;34.21,7.5,;32.09,5.76,;31.94,4.24,;30.61,3.46,;30.61,1.92,;29.27,4.23,;27.94,3.45,;26.6,4.22,;25.28,3.45,;25.27,1.9,;23.94,1.13,;22.61,1.9,;21.2,1.27,;20.17,2.42,;18.64,2.42,;17.88,3.74,;16.34,3.74,;18.65,5.07,;20.18,5.07,;20.94,3.74,;22.44,3.43,;26.61,1.13,;26.61,-.41,;27.94,1.9,)| Show InChI InChI=1S/C27H28ClF2N3O4S/c28-21-9-15(1-7-22(21)31-27-32-23-12-17(29)4-8-24(23)38-27)10-25(34)33-13-18(30)11-19(33)14-37-20-5-2-16(3-6-20)26(35)36/h1,4,7-9,12,16,18-20H,2-3,5-6,10-11,13-14H2,(H,31,32)(H,35,36)/t16-,18-,19-,20-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 190 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis in prese... |
Bioorg Med Chem 20: 1201-12 (2012)
Article DOI: 10.1016/j.bmc.2011.12.045
BindingDB Entry DOI: 10.7270/Q2XG9SFK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423853
(CHEMBL1940756)Show SMILES Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@@H](CC4)C(O)=O)cc3o2)c2cccnc12 |r,wU:24.28,18.19,15.15,wD:21.21,(-11.03,-27.15,;-9.78,-26.24,;-8.31,-26.72,;-7.41,-25.48,;-5.87,-25.48,;-4.96,-26.74,;-3.49,-26.26,;-2.15,-27.03,;-.82,-26.26,;-.82,-24.71,;.51,-23.94,;1.84,-24.7,;1.85,-26.24,;3.18,-23.93,;3.33,-22.4,;4.83,-22.07,;5.45,-20.66,;5.61,-23.4,;4.58,-24.55,;4.9,-26.06,;6.37,-26.53,;7.51,-25.5,;8.86,-26.26,;10.17,-25.48,;10.16,-23.93,;8.81,-23.18,;7.48,-23.97,;11.48,-23.15,;12.82,-23.9,;11.46,-21.61,;-2.16,-23.95,;-3.49,-24.71,;-4.96,-24.23,;-8.31,-24.23,;-8,-22.73,;-9.14,-21.7,;-10.6,-22.18,;-10.91,-23.68,;-9.78,-24.7,)| Show InChI InChI=1S/C29H31FN4O5/c1-33-15-23(22-3-2-10-31-27(22)33)28-32-24-9-4-17(11-25(24)39-28)12-26(35)34-14-19(30)13-20(34)16-38-21-7-5-18(6-8-21)29(36)37/h2-4,9-11,15,18-21H,5-8,12-14,16H2,1H3,(H,36,37)/t18-,19-,20-,21-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 200 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis |
Bioorg Med Chem 20: 1201-12 (2012)
Article DOI: 10.1016/j.bmc.2011.12.045
BindingDB Entry DOI: 10.7270/Q2XG9SFK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423862
(CHEMBL1940901)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(Nc2nc3c(Cl)cccc3s2)c(Cl)c1 |r,wU:3.2,13.14,11.11,wD:6.9,(10.27,-4.02,;8.93,-3.27,;8.91,-1.73,;7.61,-4.05,;7.62,-5.6,;6.3,-6.38,;4.96,-5.62,;4.93,-4.09,;6.26,-3.3,;3.82,-6.65,;2.35,-6.18,;2.03,-4.67,;3.05,-3.52,;2.28,-2.19,;2.9,-.78,;.77,-2.52,;.62,-4.05,;-.71,-4.82,;-.7,-6.36,;-2.04,-4.06,;-3.37,-4.83,;-4.71,-4.07,;-6.04,-4.83,;-6.04,-6.38,;-7.37,-7.15,;-8.71,-6.38,;-10.12,-7.01,;-11.15,-5.86,;-12.68,-5.86,;-13.46,-7.2,;-13.44,-4.54,;-12.67,-3.21,;-11.14,-3.21,;-10.37,-4.54,;-8.87,-4.85,;-4.71,-7.15,;-4.71,-8.69,;-3.37,-6.38,)| Show InChI InChI=1S/C27H28Cl2FN3O4S/c28-20-2-1-3-23-25(20)32-27(38-23)31-22-9-4-15(10-21(22)29)11-24(34)33-13-17(30)12-18(33)14-37-19-7-5-16(6-8-19)26(35)36/h1-4,9-10,16-19H,5-8,11-14H2,(H,31,32)(H,35,36)/t16-,17-,18-,19-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 293 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis in prese... |
Bioorg Med Chem 20: 1201-12 (2012)
Article DOI: 10.1016/j.bmc.2011.12.045
BindingDB Entry DOI: 10.7270/Q2XG9SFK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423849
(CHEMBL1940752)Show SMILES Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@@H](CC4)C(O)=O)cc3o2)c2cc(F)ccc12 |r,wU:24.28,18.19,15.15,wD:21.21,(-10.15,-8.86,;-8.9,-7.96,;-7.44,-8.43,;-6.53,-7.2,;-4.99,-7.2,;-4.08,-8.45,;-2.61,-7.98,;-1.28,-8.75,;.06,-7.98,;.06,-6.43,;1.39,-5.65,;2.72,-6.42,;2.73,-7.96,;4.05,-5.64,;4.2,-4.11,;5.71,-3.79,;6.33,-2.38,;6.48,-5.12,;5.46,-6.27,;5.78,-7.77,;7.25,-8.25,;8.39,-7.22,;9.73,-7.97,;11.05,-7.19,;11.04,-5.65,;9.69,-4.9,;8.36,-5.68,;12.36,-4.86,;13.7,-5.62,;12.34,-3.32,;-1.28,-5.66,;-2.61,-6.43,;-4.08,-5.95,;-7.44,-5.94,;-7.12,-4.44,;-8.26,-3.42,;-7.94,-1.91,;-9.72,-3.9,;-10.04,-5.4,;-8.9,-6.42,)| Show InChI InChI=1S/C30H31F2N3O5/c1-34-15-24(23-13-19(31)5-9-26(23)34)29-33-25-8-2-17(10-27(25)40-29)11-28(36)35-14-20(32)12-21(35)16-39-22-6-3-18(4-7-22)30(37)38/h2,5,8-10,13,15,18,20-22H,3-4,6-7,11-12,14,16H2,1H3,(H,37,38)/t18-,20-,21-,22-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 350 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis in prese... |
Bioorg Med Chem 20: 1201-12 (2012)
Article DOI: 10.1016/j.bmc.2011.12.045
BindingDB Entry DOI: 10.7270/Q2XG9SFK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423852
(CHEMBL1940755)Show SMILES Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@@H](CC4)C(O)=O)c(F)c3o2)c2cc(F)ccc12 |r,wU:24.28,18.19,15.15,wD:21.21,(16.47,-18.48,;17.72,-17.58,;19.18,-18.06,;20.09,-16.82,;21.63,-16.82,;22.53,-18.07,;24.01,-17.6,;25.34,-18.37,;26.68,-17.6,;26.67,-16.05,;28,-15.27,;29.34,-16.04,;29.34,-17.58,;30.67,-15.26,;30.82,-13.73,;32.33,-13.41,;32.95,-12,;33.1,-14.74,;32.07,-15.89,;32.4,-17.39,;33.86,-17.87,;35,-16.84,;36.35,-17.6,;37.67,-16.81,;37.65,-15.27,;36.31,-14.52,;34.98,-15.31,;38.98,-14.48,;40.32,-15.24,;38.96,-12.94,;25.34,-15.28,;25.33,-13.74,;24.01,-16.05,;22.54,-15.57,;19.18,-15.56,;19.5,-14.07,;18.36,-13.04,;18.68,-11.53,;16.89,-13.52,;16.58,-15.02,;17.72,-16.04,)| Show InChI InChI=1S/C30H30F3N3O5/c1-35-14-23(22-12-18(31)5-9-25(22)35)29-34-24-8-4-17(27(33)28(24)41-29)10-26(37)36-13-19(32)11-20(36)15-40-21-6-2-16(3-7-21)30(38)39/h4-5,8-9,12,14,16,19-21H,2-3,6-7,10-11,13,15H2,1H3,(H,38,39)/t16-,19-,20-,21-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 432 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis in prese... |
Bioorg Med Chem 20: 1201-12 (2012)
Article DOI: 10.1016/j.bmc.2011.12.045
BindingDB Entry DOI: 10.7270/Q2XG9SFK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423854
(CHEMBL1940757)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc2nc(oc2c1)-c1ccccc1 |r,wU:11.11,3.2,13.14,wD:6.9,(38.65,-22.7,;37.31,-21.94,;37.29,-20.4,;35.99,-22.73,;36,-24.27,;34.69,-25.05,;33.34,-24.3,;33.31,-22.76,;34.64,-21.98,;32.2,-25.33,;30.73,-24.85,;30.41,-23.35,;31.44,-22.2,;30.66,-20.87,;31.28,-19.46,;29.16,-21.19,;29.01,-22.72,;27.67,-23.5,;27.68,-25.04,;26.34,-22.73,;25.01,-23.51,;25.01,-25.06,;23.68,-25.83,;22.34,-25.06,;20.87,-25.53,;19.96,-24.28,;20.87,-23.03,;22.34,-23.51,;23.67,-22.74,;18.42,-24.28,;17.66,-22.94,;16.12,-22.94,;15.35,-24.27,;16.12,-25.61,;17.66,-25.61,)| Show InChI InChI=1S/C27H29FN2O5/c28-20-14-21(16-34-22-9-7-19(8-10-22)27(32)33)30(15-20)25(31)13-17-6-11-23-24(12-17)35-26(29-23)18-4-2-1-3-5-18/h1-6,11-12,19-22H,7-10,13-16H2,(H,32,33)/t19-,20-,21-,22-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 487 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis |
Bioorg Med Chem 20: 1201-12 (2012)
Article DOI: 10.1016/j.bmc.2011.12.045
BindingDB Entry DOI: 10.7270/Q2XG9SFK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423860
(CHEMBL1940764)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(Nc2nc3ccc(Cl)cc3s2)c(Cl)c1 |r,wU:3.2,11.11,13.14,wD:6.9,(13.95,3.56,;12.61,4.31,;12.59,5.85,;11.28,3.53,;11.3,1.99,;9.98,1.2,;8.64,1.96,;8.61,3.49,;9.94,4.28,;7.5,.93,;6.03,1.41,;5.71,2.91,;6.73,4.06,;5.96,5.39,;6.73,6.72,;4.45,5.06,;4.3,3.54,;2.97,2.76,;2.98,1.22,;1.64,3.53,;.3,2.75,;-1.03,3.52,;-2.36,2.75,;-2.36,1.2,;-3.7,.43,;-5.03,1.2,;-6.44,.57,;-7.47,1.72,;-8.99,1.72,;-9.76,3.04,;-8.99,4.37,;-9.76,5.71,;-7.46,4.37,;-6.7,3.04,;-5.19,2.73,;-1.03,.43,;-1.03,-1.11,;.31,1.2,)| Show InChI InChI=1S/C27H28Cl2FN3O4S/c28-17-4-8-23-24(11-17)38-27(32-23)31-22-7-1-15(9-21(22)29)10-25(34)33-13-18(30)12-19(33)14-37-20-5-2-16(3-6-20)26(35)36/h1,4,7-9,11,16,18-20H,2-3,5-6,10,12-14H2,(H,31,32)(H,35,36)/t16-,18-,19-,20-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 514 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis in prese... |
Bioorg Med Chem 20: 1201-12 (2012)
Article DOI: 10.1016/j.bmc.2011.12.045
BindingDB Entry DOI: 10.7270/Q2XG9SFK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423859
(CHEMBL1940763)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(Nc2nc3ccc(F)cc3s2)c(Cl)c1 |r,wU:3.2,13.14,11.11,wD:6.9,(39.44,-47.19,;38.1,-46.44,;38.08,-44.9,;36.77,-47.22,;36.79,-48.76,;35.47,-49.55,;34.12,-48.79,;34.1,-47.26,;35.43,-46.47,;32.98,-49.82,;31.52,-49.34,;31.2,-47.84,;32.22,-46.69,;31.45,-45.36,;32.07,-43.95,;29.94,-45.69,;29.79,-47.21,;28.46,-47.99,;28.47,-49.53,;27.12,-47.22,;25.79,-48,;24.46,-47.23,;23.13,-48,;23.13,-49.55,;21.79,-50.32,;20.46,-49.55,;19.05,-50.18,;18.02,-49.03,;16.5,-49.03,;15.73,-47.71,;16.5,-46.38,;15.73,-45.04,;18.03,-46.38,;18.79,-47.71,;20.3,-48.02,;24.46,-50.32,;24.46,-51.86,;25.8,-49.55,)| Show InChI InChI=1S/C27H28ClF2N3O4S/c28-21-9-15(1-7-22(21)31-27-32-23-8-4-17(29)12-24(23)38-27)10-25(34)33-13-18(30)11-19(33)14-37-20-5-2-16(3-6-20)26(35)36/h1,4,7-9,12,16,18-20H,2-3,5-6,10-11,13-14H2,(H,31,32)(H,35,36)/t16-,18-,19-,20-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 619 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis in prese... |
Bioorg Med Chem 20: 1201-12 (2012)
Article DOI: 10.1016/j.bmc.2011.12.045
BindingDB Entry DOI: 10.7270/Q2XG9SFK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423865
(CHEMBL1940759)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc2nc(oc2c1)-c1ccnc2ccccc12 |r,wU:3.2,13.14,11.11,wD:6.9,(39.9,-30.89,;38.56,-30.13,;38.54,-28.59,;37.23,-30.92,;37.25,-32.46,;35.93,-33.24,;34.58,-32.49,;34.56,-30.95,;35.89,-30.17,;33.44,-33.52,;31.98,-33.04,;31.65,-31.54,;32.68,-30.39,;31.91,-29.06,;32.53,-27.65,;30.4,-29.38,;30.25,-30.91,;28.92,-31.69,;28.92,-33.23,;27.58,-30.92,;26.25,-31.7,;26.26,-33.25,;24.92,-34.02,;23.59,-33.25,;22.11,-33.72,;21.21,-32.47,;22.12,-31.22,;23.59,-31.7,;24.92,-30.93,;19.67,-32.47,;18.9,-33.8,;17.37,-33.8,;16.59,-32.46,;17.37,-31.13,;16.6,-29.81,;17.36,-28.48,;18.9,-28.48,;19.67,-29.81,;18.9,-31.13,)| Show InChI InChI=1S/C30H30FN3O5/c31-20-15-21(17-38-22-8-6-19(7-9-22)30(36)37)34(16-20)28(35)14-18-5-10-26-27(13-18)39-29(33-26)24-11-12-32-25-4-2-1-3-23(24)25/h1-5,10-13,19-22H,6-9,14-17H2,(H,36,37)/t19-,20-,21-,22-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 900 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis |
Bioorg Med Chem 20: 1201-12 (2012)
Article DOI: 10.1016/j.bmc.2011.12.045
BindingDB Entry DOI: 10.7270/Q2XG9SFK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423848
(CHEMBL1940751)Show SMILES Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@@H](CC4)C(O)=O)cc3o2)c2ccc(F)cc12 |r,wU:24.28,18.19,15.15,wD:21.21,(23.44,1.01,;24.68,1.91,;26.15,1.44,;27.05,2.67,;28.59,2.67,;29.5,1.42,;30.97,1.89,;32.31,1.12,;33.65,1.89,;33.64,3.44,;34.97,4.22,;36.31,3.45,;36.31,1.91,;37.64,4.23,;37.79,5.76,;39.29,6.08,;39.91,7.5,;40.07,4.75,;39.04,3.6,;39.37,2.1,;40.83,1.62,;41.97,2.65,;43.32,1.9,;44.64,2.68,;44.62,4.22,;43.27,4.97,;41.95,4.19,;45.94,5.01,;47.29,4.25,;45.93,6.55,;32.31,4.21,;30.98,3.44,;29.51,3.92,;26.15,3.93,;26.47,5.43,;25.33,6.45,;23.86,5.97,;22.71,7,;23.55,4.47,;24.69,3.45,)| Show InChI InChI=1S/C30H31F2N3O5/c1-34-15-24(23-8-5-19(31)13-26(23)34)29-33-25-9-2-17(10-27(25)40-29)11-28(36)35-14-20(32)12-21(35)16-39-22-6-3-18(4-7-22)30(37)38/h2,5,8-10,13,15,18,20-22H,3-4,6-7,11-12,14,16H2,1H3,(H,37,38)/t18-,20-,21-,22-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 977 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis in prese... |
Bioorg Med Chem 20: 1201-12 (2012)
Article DOI: 10.1016/j.bmc.2011.12.045
BindingDB Entry DOI: 10.7270/Q2XG9SFK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423856
(CHEMBL1940760)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc2nc(oc2c1)-c1nccc2ccccc12 |r,wU:3.2,13.14,11.11,wD:6.9,(12.36,-38.71,;11.02,-37.96,;11,-36.42,;9.7,-38.74,;9.71,-40.28,;8.4,-41.07,;7.05,-40.31,;7.02,-38.78,;8.35,-37.99,;5.91,-41.34,;4.44,-40.87,;4.12,-39.36,;5.15,-38.21,;4.37,-36.88,;4.99,-35.47,;2.87,-37.21,;2.72,-38.73,;1.39,-39.51,;1.39,-41.05,;.05,-38.74,;-1.28,-39.52,;-1.28,-41.07,;-2.61,-41.84,;-3.95,-41.07,;-5.42,-41.55,;-6.33,-40.29,;-5.42,-39.04,;-3.95,-39.52,;-2.62,-38.76,;-7.87,-40.29,;-8.63,-41.62,;-10.16,-41.62,;-10.94,-40.28,;-10.17,-38.95,;-10.93,-37.63,;-10.17,-36.31,;-8.63,-36.3,;-7.87,-37.63,;-8.63,-38.95,)| Show InChI InChI=1S/C30H30FN3O5/c31-21-15-22(17-38-23-8-6-20(7-9-23)30(36)37)34(16-21)27(35)14-18-5-10-25-26(13-18)39-29(33-25)28-24-4-2-1-3-19(24)11-12-32-28/h1-5,10-13,20-23H,6-9,14-17H2,(H,36,37)/t20-,21-,22-,23-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.47E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis in prese... |
Bioorg Med Chem 20: 1201-12 (2012)
Article DOI: 10.1016/j.bmc.2011.12.045
BindingDB Entry DOI: 10.7270/Q2XG9SFK |
More data for this
Ligand-Target Pair | |
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