Found 128 hits with Last Name = 'taira' and Initial = 't' 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)) | BDBM17909
(4-{[(2S,4S)-1-[2-(3-chloro-4-{[(2-methylphenyl)car...)Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)cc1Cl |r| Show InChI InChI=1S/C28H27ClFN3O5/c1-17-4-2-3-5-24(17)31-28(37)32-25-11-6-18(12-23(25)29)13-26(34)33-15-20(30)14-21(33)16-38-22-9-7-19(8-10-22)27(35)36/h2-12,20-21H,13-16H2,1H3,(H,35,36)(H2,31,32,37)/t20-,21-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.510 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as... |
J Med Chem 52: 7974-92 (2009)
Article DOI: 10.1021/jm901154c
BindingDB Entry DOI: 10.7270/Q20G3MFV |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423675
(CHEMBL567396)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(NC(=O)c2c[nH]c3ccccc23)c(Cl)c1 |r,wU:3.2,13.14,11.11,wD:6.9,(44.36,-21.5,;45.7,-20.74,;47.03,-21.53,;45.72,-19.2,;44.4,-18.41,;44.42,-16.88,;45.76,-16.13,;47.09,-16.9,;47.07,-18.44,;45.78,-14.59,;44.45,-13.81,;44.46,-12.27,;45.71,-11.37,;45.24,-9.9,;46,-8.56,;43.7,-9.9,;43.22,-11.37,;41.89,-12.14,;41.9,-13.68,;40.56,-11.37,;39.22,-12.15,;37.89,-11.39,;36.55,-12.15,;36.56,-13.7,;35.23,-14.47,;33.89,-13.71,;33.89,-12.17,;32.56,-14.48,;32.68,-16.02,;31.26,-16.62,;30.26,-15.45,;28.72,-15.42,;27.98,-14.08,;28.78,-12.75,;30.32,-12.79,;31.06,-14.13,;37.89,-14.47,;37.89,-16.01,;39.23,-13.7,)| Show InChI InChI=1S/C29H31ClFN3O5/c30-24-11-17(5-10-26(24)33-28(36)23-14-32-25-4-2-1-3-22(23)25)12-27(35)34-15-19(31)13-20(34)16-39-21-8-6-18(7-9-21)29(37)38/h1-5,10-11,14,18-21,32H,6-9,12-13,15-16H2,(H,33,36)(H,37,38)/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 | 0.530 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as... |
J Med Chem 52: 7974-92 (2009)
Article DOI: 10.1021/jm901154c
BindingDB Entry DOI: 10.7270/Q20G3MFV |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50428682
(CHEMBL2332705)Show SMILES COC[C@@H]1CC[C@@H](CO[C@H]2CC[C@@H](CC2)C(O)=O)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F |r,wU:6.6,12.15,wD:3.2,9.8,(17.24,-42.94,;18.59,-43.67,;18.64,-45.21,;19.99,-45.94,;21.45,-45.45,;22.37,-46.68,;21.47,-47.94,;22.23,-49.28,;23.77,-49.31,;24.52,-50.65,;23.72,-51.97,;24.46,-53.31,;26,-53.34,;26.79,-52.02,;26.05,-50.67,;26.75,-54.69,;28.29,-54.72,;25.95,-56.01,;20,-47.47,;18.76,-48.39,;18.77,-49.93,;17.42,-47.62,;16.09,-48.4,;16.1,-49.95,;14.76,-50.72,;13.43,-49.95,;11.96,-50.42,;11.06,-49.17,;9.52,-49.17,;8.75,-47.83,;9.53,-46.51,;8.77,-45.17,;9.54,-43.84,;7.23,-45.17,;6.45,-46.51,;7.22,-47.84,;6.46,-49.18,;11.97,-47.93,;13.43,-48.41,;14.76,-47.64,;14.75,-46.1,)| Show InChI InChI=1S/C30H35F2N3O6/c1-17-3-7-20(31)14-25(17)34-30-33-24-12-6-19(27(32)28(24)41-30)13-26(36)35-21(15-39-2)8-9-22(35)16-40-23-10-4-18(5-11-23)29(37)38/h3,6-7,12,14,18,21-23H,4-5,8-11,13,15-16H2,1-2H3,(H,33,34)(H,37,38)/t18-,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 | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay |
Bioorg Med Chem 21: 42-61 (2012)
Article DOI: 10.1016/j.bmc.2012.11.003
BindingDB Entry DOI: 10.7270/Q2DV1M7X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50428687
(CHEMBL2332700)Show SMILES Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CO[C@H]4CC[C@@H](CC4)C(O)=O)CC[C@H]3CN3CCOCC3)c(F)c2o1 |r,wU:19.20,25.29,wD:33.36,22.22,(6.63,-32.29,;7.4,-30.95,;6.63,-29.62,;7.4,-28.28,;8.95,-28.29,;9.72,-26.96,;9.71,-29.62,;8.93,-30.95,;9.7,-32.28,;11.24,-32.29,;12.14,-33.53,;13.61,-33.07,;14.94,-33.84,;16.28,-33.06,;16.27,-31.51,;17.6,-30.74,;18.94,-31.5,;18.94,-33.04,;20.18,-30.59,;21.65,-31.05,;22.4,-32.4,;23.94,-32.42,;24.69,-33.76,;23.9,-35.08,;24.64,-36.42,;26.18,-36.45,;26.97,-35.13,;26.23,-33.78,;26.92,-37.8,;28.46,-37.83,;26.13,-39.12,;22.55,-29.8,;21.63,-28.56,;20.17,-29.05,;18.81,-28.32,;18.77,-26.78,;20.08,-25.98,;20.04,-24.45,;18.69,-23.71,;17.37,-24.52,;17.41,-26.06,;14.94,-30.75,;14.93,-29.21,;13.61,-31.52,;12.15,-31.04,)| Show InChI InChI=1S/C33H40F2N4O6/c1-20-2-6-23(34)17-28(20)37-33-36-27-11-5-22(30(35)31(27)45-33)16-29(40)39-24(18-38-12-14-43-15-13-38)7-8-25(39)19-44-26-9-3-21(4-10-26)32(41)42/h2,5-6,11,17,21,24-26H,3-4,7-10,12-16,18-19H2,1H3,(H,36,37)(H,41,42)/t21-,24-,25-,26-/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 | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay |
Bioorg Med Chem 21: 42-61 (2012)
Article DOI: 10.1016/j.bmc.2012.11.003
BindingDB Entry DOI: 10.7270/Q2DV1M7X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50428689
(CHEMBL2332698)Show SMILES CON(C)C[C@@H]1CC[C@@H](CO[C@H]2CC[C@@H](CC2)C(O)=O)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F |r,wU:8.8,14.17,wD:5.4,11.10,(44.02,-34.99,;44.07,-36.53,;42.76,-37.34,;41.4,-36.61,;42.8,-38.88,;44.16,-39.61,;45.62,-39.11,;46.53,-40.35,;45.64,-41.61,;46.39,-42.95,;47.93,-42.97,;48.68,-44.32,;47.88,-45.64,;48.62,-46.98,;50.16,-47.01,;50.96,-45.69,;50.21,-44.33,;50.91,-48.36,;52.45,-48.38,;50.12,-49.68,;44.16,-41.14,;42.92,-42.06,;42.93,-43.6,;41.59,-41.29,;40.26,-42.07,;40.26,-43.62,;38.92,-44.39,;37.59,-43.62,;36.12,-44.09,;35.22,-42.84,;33.68,-42.84,;32.92,-41.5,;33.7,-40.18,;32.93,-38.84,;33.7,-37.51,;31.39,-38.84,;30.62,-40.18,;31.39,-41.51,;30.62,-42.84,;36.13,-41.6,;37.6,-42.08,;38.92,-41.3,;38.91,-39.76,)| Show InChI InChI=1S/C31H38F2N4O6/c1-18-4-8-21(32)15-26(18)35-31-34-25-13-7-20(28(33)29(25)43-31)14-27(38)37-22(16-36(2)41-3)9-10-23(37)17-42-24-11-5-19(6-12-24)30(39)40/h4,7-8,13,15,19,22-24H,5-6,9-12,14,16-17H2,1-3H3,(H,34,35)(H,39,40)/t19-,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 | 1.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay |
Bioorg Med Chem 21: 42-61 (2012)
Article DOI: 10.1016/j.bmc.2012.11.003
BindingDB Entry DOI: 10.7270/Q2DV1M7X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50428680
(CHEMBL2332690)Show SMILES CCOC[C@@H]1CC[C@@H](CO[C@H]2CC[C@@H](CC2)C(O)=O)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F |r,wU:7.7,13.16,wD:4.3,10.9,(42.81,-2.81,;42.85,-4.35,;44.21,-5.08,;44.25,-6.62,;45.61,-7.35,;47.07,-6.86,;47.99,-8.1,;47.09,-9.35,;47.84,-10.7,;49.38,-10.72,;50.13,-12.07,;49.33,-13.39,;50.08,-14.73,;51.62,-14.76,;52.41,-13.43,;51.67,-12.08,;52.36,-16.1,;53.9,-16.13,;51.57,-17.42,;45.62,-8.89,;44.38,-9.81,;44.38,-11.35,;43.04,-9.04,;41.71,-9.82,;41.72,-11.37,;40.38,-12.14,;39.05,-11.37,;37.58,-11.83,;36.68,-10.59,;35.14,-10.59,;34.37,-9.25,;35.15,-7.92,;34.38,-6.59,;35.16,-5.26,;32.84,-6.59,;32.07,-7.93,;32.84,-9.26,;32.07,-10.59,;37.59,-9.34,;39.05,-9.82,;40.38,-9.05,;40.37,-7.51,)| Show InChI InChI=1S/C31H37F2N3O6/c1-3-40-16-22-9-10-23(17-41-24-11-5-19(6-12-24)30(38)39)36(22)27(37)14-20-7-13-25-29(28(20)33)42-31(34-25)35-26-15-21(32)8-4-18(26)2/h4,7-8,13,15,19,22-24H,3,5-6,9-12,14,16-17H2,1-2H3,(H,34,35)(H,38,39)/t19-,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 | 1.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay |
Bioorg Med Chem 21: 42-61 (2012)
Article DOI: 10.1016/j.bmc.2012.11.003
BindingDB Entry DOI: 10.7270/Q2DV1M7X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50428679
(CHEMBL2332691)Show SMILES CCOC[C@@H]1CC[C@@H](CO[C@H]2CC[C@@H](CC2)C(O)=O)N1C(=O)Cc1ccc2nc(Nc3ccccc3C)oc2c1F |r,wU:7.7,13.16,wD:4.3,10.9,(15.6,-19.53,;15.65,-21.07,;17,-21.8,;17.05,-23.34,;18.41,-24.07,;19.87,-23.58,;20.78,-24.81,;19.89,-26.07,;20.64,-27.41,;22.18,-27.44,;22.93,-28.78,;22.13,-30.1,;22.87,-31.44,;24.41,-31.47,;25.21,-30.15,;24.46,-28.8,;25.16,-32.82,;26.7,-32.85,;24.37,-34.14,;18.41,-25.6,;17.17,-26.52,;17.18,-28.06,;15.84,-25.75,;14.51,-26.53,;14.51,-28.08,;13.17,-28.85,;11.84,-28.08,;10.37,-28.55,;9.47,-27.3,;7.93,-27.3,;7.17,-25.96,;7.95,-24.64,;7.18,-23.3,;5.64,-23.3,;4.87,-24.64,;5.64,-25.97,;4.87,-27.31,;10.38,-26.06,;11.85,-26.54,;13.17,-25.77,;13.16,-24.23,)| Show InChI InChI=1S/C31H38FN3O6/c1-3-39-17-22-11-12-23(18-40-24-13-8-20(9-14-24)30(37)38)35(22)27(36)16-21-10-15-26-29(28(21)32)41-31(34-26)33-25-7-5-4-6-19(25)2/h4-7,10,15,20,22-24H,3,8-9,11-14,16-18H2,1-2H3,(H,33,34)(H,37,38)/t20-,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 | 1.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay |
Bioorg Med Chem 21: 42-61 (2012)
Article DOI: 10.1016/j.bmc.2012.11.003
BindingDB Entry DOI: 10.7270/Q2DV1M7X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50428678
(CHEMBL2332692)Show SMILES Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CO)CC[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)c(F)c2o1 |r,wU:24.26,30.35,wD:19.20,27.28,(28.38,-28.33,;29.15,-27,;28.38,-25.67,;29.15,-24.33,;30.69,-24.33,;31.46,-23,;31.46,-25.66,;30.68,-26.99,;31.44,-28.33,;32.98,-28.33,;33.88,-29.57,;35.35,-29.11,;36.69,-29.88,;38.02,-29.11,;38.02,-27.56,;39.35,-26.78,;40.68,-27.55,;40.69,-29.09,;41.92,-26.63,;41.92,-25.09,;40.56,-24.36,;40.52,-22.82,;43.38,-24.6,;44.29,-25.84,;43.4,-27.09,;44.15,-28.44,;45.69,-28.46,;46.44,-29.81,;45.64,-31.13,;46.38,-32.47,;47.92,-32.5,;48.72,-31.17,;47.97,-29.82,;48.67,-33.84,;50.21,-33.87,;47.88,-35.16,;36.68,-26.79,;36.67,-25.25,;35.36,-27.56,;33.89,-27.08,)| Show InChI InChI=1S/C29H33F2N3O6/c1-16-2-6-19(30)13-24(16)33-29-32-23-11-5-18(26(31)27(23)40-29)12-25(36)34-20(14-35)7-8-21(34)15-39-22-9-3-17(4-10-22)28(37)38/h2,5-6,11,13,17,20-22,35H,3-4,7-10,12,14-15H2,1H3,(H,32,33)(H,37,38)/t17-,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 | 1.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay |
Bioorg Med Chem 21: 42-61 (2012)
Article DOI: 10.1016/j.bmc.2012.11.003
BindingDB Entry DOI: 10.7270/Q2DV1M7X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50428681
(CHEMBL2332706)Show SMILES COC[C@@H]1CC[C@@H](CO[C@H]2CC[C@@H](CC2)C(O)=O)N1C(=O)Cc1ccc2nc(Nc3ccccc3C)oc2c1F |r,wU:6.6,12.15,wD:3.2,9.8,(18.08,-4.1,;19.44,-4.83,;19.48,-6.37,;20.84,-7.1,;22.3,-6.6,;23.22,-7.84,;22.32,-9.1,;23.07,-10.44,;24.61,-10.46,;25.36,-11.81,;24.56,-13.13,;25.31,-14.47,;26.85,-14.5,;27.64,-13.18,;26.89,-11.83,;27.59,-15.85,;29.13,-15.88,;26.8,-17.17,;20.85,-8.63,;19.61,-9.55,;19.61,-11.09,;18.27,-8.78,;16.94,-9.56,;16.95,-11.11,;15.61,-11.88,;14.27,-11.11,;12.81,-11.58,;11.91,-10.33,;10.37,-10.33,;9.6,-8.99,;10.38,-7.67,;9.61,-6.33,;8.07,-6.33,;7.3,-7.67,;8.07,-9,;7.3,-10.33,;12.82,-9.09,;14.28,-9.57,;15.61,-8.8,;15.6,-7.26,)| Show InChI InChI=1S/C30H36FN3O6/c1-18-5-3-4-6-24(18)32-30-33-25-14-9-20(27(31)28(25)40-30)15-26(35)34-21(16-38-2)10-11-22(34)17-39-23-12-7-19(8-13-23)29(36)37/h3-6,9,14,19,21-23H,7-8,10-13,15-17H2,1-2H3,(H,32,33)(H,36,37)/t19-,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 | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay |
Bioorg Med Chem 21: 42-61 (2012)
Article DOI: 10.1016/j.bmc.2012.11.003
BindingDB Entry DOI: 10.7270/Q2DV1M7X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423681
(CHEMBL583324)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(NC(=O)N2CCc3ccccc23)c(Cl)c1 |r,wU:3.2,13.14,11.11,wD:6.9,(2.41,-22.26,;3.75,-21.51,;5.07,-22.29,;3.77,-19.96,;2.45,-19.17,;2.47,-17.64,;3.81,-16.89,;5.14,-17.66,;5.11,-19.21,;3.82,-15.35,;2.5,-14.57,;2.51,-13.03,;3.76,-12.13,;3.29,-10.67,;4.04,-9.33,;1.75,-10.66,;1.27,-12.13,;-.06,-12.9,;-.06,-14.44,;-1.4,-12.14,;-2.73,-12.91,;-4.06,-12.15,;-5.4,-12.92,;-5.39,-14.46,;-6.73,-15.24,;-8.06,-14.47,;-8.07,-12.93,;-9.39,-15.24,;-9.27,-16.78,;-10.69,-17.38,;-11.7,-16.21,;-13.23,-16.18,;-13.98,-14.84,;-13.18,-13.52,;-11.65,-13.55,;-10.9,-14.9,;-4.06,-15.23,;-4.06,-16.77,;-2.72,-14.46,)| Show InChI InChI=1S/C29H33ClFN3O5/c30-24-13-18(5-10-25(24)32-29(38)33-12-11-19-3-1-2-4-26(19)33)14-27(35)34-16-21(31)15-22(34)17-39-23-8-6-20(7-9-23)28(36)37/h1-5,10,13,20-23H,6-9,11-12,14-17H2,(H,32,38)(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 | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as... |
J Med Chem 52: 7974-92 (2009)
Article DOI: 10.1021/jm901154c
BindingDB Entry DOI: 10.7270/Q20G3MFV |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50428688
(CHEMBL2332699)Show SMILES Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CO[C@H]4CC[C@@H](CC4)C(O)=O)CC[C@H]3CN3CCCO3)c(F)c2o1 |r,wU:19.20,25.29,wD:33.36,22.22,(8.52,-14.28,;9.29,-12.95,;8.52,-11.62,;9.29,-10.28,;10.83,-10.28,;11.61,-8.95,;11.6,-11.62,;10.82,-12.94,;11.59,-14.28,;13.13,-14.28,;14.02,-15.53,;15.49,-15.06,;16.83,-15.83,;18.16,-15.06,;18.16,-13.51,;19.49,-12.73,;20.82,-13.5,;20.83,-15.04,;22.06,-12.58,;23.54,-13.05,;24.29,-14.39,;25.83,-14.41,;26.58,-15.76,;25.78,-17.08,;26.52,-18.42,;28.06,-18.45,;28.86,-17.13,;28.11,-15.77,;28.81,-19.79,;30.35,-19.82,;28.02,-21.11,;24.43,-11.79,;23.52,-10.55,;22.06,-11.05,;20.7,-10.32,;20.66,-8.78,;19.39,-7.91,;19.82,-6.43,;21.36,-6.38,;21.88,-7.83,;16.82,-12.74,;16.82,-11.2,;15.5,-13.52,;14.03,-13.03,)| Show InChI InChI=1S/C32H38F2N4O6/c1-19-3-7-22(33)16-27(19)36-32-35-26-12-6-21(29(34)30(26)44-32)15-28(39)38-23(17-37-13-2-14-43-37)8-9-24(38)18-42-25-10-4-20(5-11-25)31(40)41/h3,6-7,12,16,20,23-25H,2,4-5,8-11,13-15,17-18H2,1H3,(H,35,36)(H,40,41)/t20-,23-,24-,25-/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 | 2.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay |
Bioorg Med Chem 21: 42-61 (2012)
Article DOI: 10.1016/j.bmc.2012.11.003
BindingDB Entry DOI: 10.7270/Q2DV1M7X |
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 | 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)) | BDBM50423680
(CHEMBL568265)Show SMILES Cn1cc(C(=O)Nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)cc2Cl)c2ccccc12 |r,wU:25.29,16.16,19.20,wD:22.22,(9.81,-33.37,;10.16,-31.88,;11.57,-31.28,;11.45,-29.74,;12.78,-28.97,;12.78,-27.43,;14.12,-29.73,;15.45,-28.96,;15.44,-27.41,;16.78,-26.65,;18.12,-27.41,;19.45,-26.63,;20.78,-27.4,;20.79,-28.94,;22.11,-26.63,;22.59,-25.16,;24.13,-25.16,;24.89,-23.82,;24.6,-26.63,;23.36,-27.53,;23.34,-29.07,;24.67,-29.85,;24.65,-31.39,;23.31,-32.14,;23.29,-33.67,;24.61,-34.46,;25.96,-33.7,;25.98,-32.16,;24.6,-36,;23.25,-36.76,;25.92,-36.79,;18.12,-28.96,;16.78,-29.73,;16.78,-31.27,;9.95,-29.39,;9.21,-28.05,;7.67,-28.01,;6.87,-29.34,;7.62,-30.68,;9.15,-30.71,)| Show InChI InChI=1S/C30H33ClFN3O5/c1-34-16-24(23-4-2-3-5-27(23)34)29(37)33-26-11-6-18(12-25(26)31)13-28(36)35-15-20(32)14-21(35)17-40-22-9-7-19(8-10-22)30(38)39/h2-6,11-12,16,19-22H,7-10,13-15,17H2,1H3,(H,33,37)(H,38,39)/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 | 2.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as... |
J Med Chem 52: 7974-92 (2009)
Article DOI: 10.1021/jm901154c
BindingDB Entry DOI: 10.7270/Q20G3MFV |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423678
(CHEMBL583429)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(NC(=O)c2nsc3ccccc23)c(Cl)c1 |r,wU:3.2,13.14,11.11,wD:6.9,(49.7,-54.24,;51.05,-53.49,;52.37,-54.28,;51.07,-51.94,;49.74,-51.15,;49.76,-49.62,;51.1,-48.87,;52.43,-49.64,;52.41,-51.19,;51.12,-47.33,;49.79,-46.55,;49.81,-45.02,;51.06,-44.11,;50.59,-42.65,;51.34,-41.31,;49.05,-42.64,;48.57,-44.11,;47.24,-44.88,;47.24,-46.42,;45.9,-44.12,;44.57,-44.89,;43.23,-44.13,;41.9,-44.9,;41.9,-46.45,;40.57,-47.22,;39.23,-46.45,;39.23,-44.91,;37.9,-47.22,;38.03,-48.76,;36.61,-49.36,;35.6,-48.19,;34.07,-48.17,;33.32,-46.82,;34.12,-45.5,;35.66,-45.53,;36.4,-46.88,;43.24,-47.22,;43.24,-48.76,;44.57,-46.44,)| Show InChI InChI=1S/C28H29ClFN3O5S/c29-22-11-16(5-10-23(22)31-27(35)26-21-3-1-2-4-24(21)39-32-26)12-25(34)33-14-18(30)13-19(33)15-38-20-8-6-17(7-9-20)28(36)37/h1-5,10-11,17-20H,6-9,12-15H2,(H,31,35)(H,36,37)/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 | 2.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as... |
J Med Chem 52: 7974-92 (2009)
Article DOI: 10.1021/jm901154c
BindingDB Entry DOI: 10.7270/Q20G3MFV |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423679
(CHEMBL566091)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1cc(Cl)c(NC(=O)N2CCc3ccccc23)cc1F |r,wU:3.2,13.14,11.11,wD:6.9,(23.36,-22.05,;24.7,-21.3,;26.03,-22.08,;24.72,-19.75,;23.4,-18.96,;23.42,-17.43,;24.76,-16.68,;26.09,-17.45,;26.07,-19,;24.78,-15.14,;23.45,-14.36,;23.46,-12.82,;24.71,-11.92,;24.24,-10.46,;25,-9.12,;22.7,-10.45,;22.22,-11.92,;20.89,-12.69,;20.9,-14.23,;19.56,-11.93,;18.22,-12.7,;18.23,-14.25,;16.89,-15.02,;16.89,-16.56,;15.56,-14.25,;14.23,-15.03,;12.89,-14.26,;12.89,-12.72,;11.56,-15.03,;11.68,-16.57,;10.26,-17.17,;9.26,-16,;7.72,-15.97,;6.98,-14.63,;7.78,-13.31,;9.32,-13.34,;10.06,-14.69,;15.55,-12.71,;16.89,-11.94,;16.89,-10.4,)| Show InChI InChI=1S/C29H32ClF2N3O5/c30-23-11-19(24(32)14-25(23)33-29(39)34-10-9-17-3-1-2-4-26(17)34)12-27(36)35-15-20(31)13-21(35)16-40-22-7-5-18(6-8-22)28(37)38/h1-4,11,14,18,20-22H,5-10,12-13,15-16H2,(H,33,39)(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 | 2.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as... |
J Med Chem 52: 7974-92 (2009)
Article DOI: 10.1021/jm901154c
BindingDB Entry DOI: 10.7270/Q20G3MFV |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423661
(CHEMBL584081)Show SMILES Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)c(F)c2o1 |r,wU:23.25,29.34,20.21,wD:26.27,(-8.1,-43.58,;-7.34,-42.24,;-8.12,-40.92,;-7.35,-39.57,;-5.81,-39.57,;-5.05,-38.23,;-5.04,-40.9,;-5.81,-42.23,;-5.03,-43.56,;-3.49,-43.56,;-2.58,-44.8,;-1.11,-44.32,;.23,-45.09,;1.56,-44.32,;1.56,-42.77,;2.89,-41.99,;4.22,-42.76,;4.23,-44.3,;5.55,-41.98,;6.03,-40.52,;7.57,-40.52,;8.33,-39.18,;8.05,-41.99,;6.8,-42.89,;6.78,-44.43,;8.11,-45.21,;8.09,-46.75,;6.75,-47.5,;6.73,-49.03,;8.06,-49.82,;9.4,-49.06,;9.42,-47.52,;8.04,-51.36,;6.69,-52.12,;9.36,-52.15,;.22,-42.01,;.22,-40.47,;-1.12,-42.77,;-2.59,-42.3,)| Show InChI InChI=1S/C28H30F3N3O5/c1-15-2-6-18(29)12-23(15)33-28-32-22-9-5-17(25(31)26(22)39-28)10-24(35)34-13-19(30)11-20(34)14-38-21-7-3-16(4-8-21)27(36)37/h2,5-6,9,12,16,19-21H,3-4,7-8,10-11,13-14H2,1H3,(H,32,33)(H,36,37)/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 | 2.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as... |
J Med Chem 52: 7974-92 (2009)
Article DOI: 10.1021/jm901154c
BindingDB Entry DOI: 10.7270/Q20G3MFV |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423661
(CHEMBL584081)Show SMILES Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)c(F)c2o1 |r,wU:23.25,29.34,20.21,wD:26.27,(-8.1,-43.58,;-7.34,-42.24,;-8.12,-40.92,;-7.35,-39.57,;-5.81,-39.57,;-5.05,-38.23,;-5.04,-40.9,;-5.81,-42.23,;-5.03,-43.56,;-3.49,-43.56,;-2.58,-44.8,;-1.11,-44.32,;.23,-45.09,;1.56,-44.32,;1.56,-42.77,;2.89,-41.99,;4.22,-42.76,;4.23,-44.3,;5.55,-41.98,;6.03,-40.52,;7.57,-40.52,;8.33,-39.18,;8.05,-41.99,;6.8,-42.89,;6.78,-44.43,;8.11,-45.21,;8.09,-46.75,;6.75,-47.5,;6.73,-49.03,;8.06,-49.82,;9.4,-49.06,;9.42,-47.52,;8.04,-51.36,;6.69,-52.12,;9.36,-52.15,;.22,-42.01,;.22,-40.47,;-1.12,-42.77,;-2.59,-42.3,)| Show InChI InChI=1S/C28H30F3N3O5/c1-15-2-6-18(29)12-23(15)33-28-32-22-9-5-17(25(31)26(22)39-28)10-24(35)34-13-19(30)11-20(34)14-38-21-7-3-16(4-8-21)27(36)37/h2,5-6,9,12,16,19-21H,3-4,7-8,10-11,13-14H2,1H3,(H,32,33)(H,36,37)/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 | 2.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay |
Bioorg Med Chem 21: 42-61 (2012)
Article DOI: 10.1016/j.bmc.2012.11.003
BindingDB Entry DOI: 10.7270/Q2DV1M7X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50255892
(CHEMBL481501 | trans-4-(((2S,4S)-4-fluoro-1-(2-(2-...)Show SMILES Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)cc2o1 |r,wU:19.20,22.24,25.26,wD:28.33,(1.06,-17.1,;1.88,-15.8,;1.17,-14.43,;1.99,-13.13,;3.52,-13.18,;4.25,-14.54,;3.43,-15.86,;4.15,-17.22,;5.69,-17.27,;6.54,-18.55,;8.02,-18.13,;9.32,-18.94,;10.68,-18.22,;10.73,-16.68,;12.09,-15.96,;13.4,-16.77,;13.35,-18.31,;14.76,-16.04,;14.97,-14.52,;16.48,-14.25,;17.15,-12.86,;17.21,-15.61,;16.14,-16.72,;16.41,-18.23,;17.86,-18.76,;19.03,-17.77,;18.77,-16.25,;19.94,-15.26,;21.39,-15.78,;21.66,-17.3,;20.48,-18.29,;22.57,-14.79,;24.02,-15.31,;22.3,-13.27,;9.43,-15.87,;8.08,-16.59,;6.63,-16.06,)| Show InChI InChI=1S/C28H32FN3O5/c1-17-4-2-3-5-23(17)30-28-31-24-11-6-18(12-25(24)37-28)13-26(33)32-15-20(29)14-21(32)16-36-22-9-7-19(8-10-22)27(34)35/h2-6,11-12,19-22H,7-10,13-16H2,1H3,(H,30,31)(H,34,35)/t19-,20-,21-,22-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 2.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as... |
J Med Chem 52: 7974-92 (2009)
Article DOI: 10.1021/jm901154c
BindingDB Entry DOI: 10.7270/Q20G3MFV |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423677
(CHEMBL585371)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)cc1F |r,wU:4.4,2.1,10.13,wD:7.6,(33.04,-10.24,;31.55,-9.85,;30.46,-10.95,;30.94,-12.42,;29.69,-13.32,;29.67,-14.86,;31,-15.64,;30.98,-17.18,;29.64,-17.93,;29.62,-19.46,;30.95,-20.25,;32.29,-19.49,;32.31,-17.95,;30.93,-21.79,;29.58,-22.55,;32.25,-22.58,;28.44,-12.42,;28.92,-10.95,;27.11,-13.19,;27.12,-14.73,;25.78,-12.42,;24.45,-13.2,;24.46,-14.73,;23.13,-15.51,;23.15,-17.05,;21.79,-14.74,;20.46,-15.52,;19.12,-14.76,;19.11,-13.22,;17.79,-15.53,;17.96,-17.07,;16.55,-17.7,;16.24,-19.21,;15.52,-16.56,;13.99,-16.57,;13.22,-15.25,;13.98,-13.91,;15.51,-13.9,;16.29,-15.22,;21.78,-13.2,;23.11,-12.43,;23.11,-10.89,)| Show InChI InChI=1S/C31H35ClFN3O6/c1-35-16-24(23-5-3-4-6-28(23)35)30(38)34-27-14-26(33)19(11-25(27)32)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 | 2.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as... |
J Med Chem 52: 7974-92 (2009)
Article DOI: 10.1021/jm901154c
BindingDB Entry DOI: 10.7270/Q20G3MFV |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50428675
(CHEMBL2332695)Show SMILES CSC[C@@H]1CC[C@@H](CO[C@H]2CC[C@@H](CC2)C(O)=O)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F |r,wU:6.6,12.15,wD:3.2,9.8,(19.83,-5.78,;21.19,-6.51,;21.23,-8.05,;22.59,-8.78,;24.05,-8.29,;24.97,-9.52,;24.07,-10.78,;24.82,-12.12,;26.36,-12.14,;27.11,-13.49,;26.31,-14.81,;27.06,-16.15,;28.6,-16.18,;29.39,-14.86,;28.65,-13.51,;29.34,-17.53,;30.88,-17.56,;28.55,-18.85,;22.6,-10.31,;21.36,-11.23,;21.36,-12.77,;20.02,-10.46,;18.69,-11.24,;18.7,-12.79,;17.36,-13.56,;16.02,-12.79,;14.56,-13.26,;13.66,-12.01,;12.12,-12.01,;11.35,-10.67,;12.13,-9.35,;11.36,-8.01,;12.14,-6.68,;9.82,-8.01,;9.05,-9.35,;9.82,-10.68,;9.05,-12.01,;14.57,-10.77,;16.03,-11.25,;17.36,-10.48,;17.35,-8.94,)| Show InChI InChI=1S/C30H35F2N3O5S/c1-17-3-7-20(31)14-25(17)34-30-33-24-12-6-19(27(32)28(24)40-30)13-26(36)35-21(8-9-22(35)16-41-2)15-39-23-10-4-18(5-11-23)29(37)38/h3,6-7,12,14,18,21-23H,4-5,8-11,13,15-16H2,1-2H3,(H,33,34)(H,37,38)/t18-,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 | 2.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay |
Bioorg Med Chem 21: 42-61 (2012)
Article DOI: 10.1016/j.bmc.2012.11.003
BindingDB Entry DOI: 10.7270/Q2DV1M7X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423676
(CHEMBL571944)Show SMILES Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)c(F)c2o1 |r,wU:22.24,28.33,19.20,wD:25.26,(-8.35,-13.8,;-7.59,-12.46,;-8.37,-11.14,;-7.61,-9.79,;-6.07,-9.79,;-5.29,-11.12,;-6.06,-12.45,;-5.29,-13.78,;-3.75,-13.77,;-2.83,-15.02,;-1.37,-14.54,;-.03,-15.31,;1.31,-14.54,;1.3,-12.99,;2.63,-12.21,;3.97,-12.98,;3.97,-14.52,;5.3,-12.2,;5.78,-10.74,;7.32,-10.74,;8.07,-9.4,;7.79,-12.21,;6.54,-13.11,;6.52,-14.64,;7.85,-15.42,;7.83,-16.96,;6.49,-17.71,;6.47,-19.24,;7.8,-20.03,;9.14,-19.28,;9.16,-17.74,;7.78,-21.58,;6.43,-22.33,;9.1,-22.37,;-.03,-12.22,;-.04,-10.68,;-1.37,-12.99,;-2.85,-12.52,)| Show InChI InChI=1S/C28H31F2N3O5/c1-16-4-2-3-5-22(16)31-28-32-23-11-8-18(25(30)26(23)38-28)12-24(34)33-14-19(29)13-20(33)15-37-21-9-6-17(7-10-21)27(35)36/h2-5,8,11,17,19-21H,6-7,9-10,12-15H2,1H3,(H,31,32)(H,35,36)/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 | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as... |
J Med Chem 52: 7974-92 (2009)
Article DOI: 10.1021/jm901154c
BindingDB Entry DOI: 10.7270/Q20G3MFV |
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)) | BDBM50428677
(CHEMBL2332693)Show SMILES C[C@@H]1CC[C@@H](CO[C@H]2CC[C@@H](CC2)C(O)=O)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F |r,wU:4.4,10.13,wD:1.0,7.6,(15.99,-39.89,;17.35,-40.62,;18.81,-40.13,;19.73,-41.36,;18.83,-42.62,;19.58,-43.96,;21.12,-43.98,;21.87,-45.33,;21.07,-46.65,;21.82,-47.99,;23.36,-48.02,;24.15,-46.7,;23.4,-45.35,;24.1,-49.37,;25.64,-49.4,;23.31,-50.69,;17.35,-42.15,;16.12,-43.07,;16.12,-44.61,;14.78,-42.3,;13.45,-43.08,;13.45,-44.63,;12.12,-45.4,;10.78,-44.63,;9.31,-45.1,;8.42,-43.85,;6.88,-43.85,;6.11,-42.51,;6.89,-41.19,;6.12,-39.85,;6.9,-38.52,;4.58,-39.85,;3.81,-41.19,;4.58,-42.52,;3.81,-43.85,;9.32,-42.61,;10.79,-43.09,;12.11,-42.32,;12.11,-40.78,)| Show InChI InChI=1S/C29H33F2N3O5/c1-16-3-8-20(30)14-24(16)33-29-32-23-12-7-19(26(31)27(23)39-29)13-25(35)34-17(2)4-9-21(34)15-38-22-10-5-18(6-11-22)28(36)37/h3,7-8,12,14,17-18,21-22H,4-6,9-11,13,15H2,1-2H3,(H,32,33)(H,36,37)/t17-,18-,21+,22-/m1/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
Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay |
Bioorg Med Chem 21: 42-61 (2012)
Article DOI: 10.1016/j.bmc.2012.11.003
BindingDB Entry DOI: 10.7270/Q2DV1M7X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50428676
(CHEMBL2332694)Show SMILES Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CF)CC[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)c(F)c2o1 |r,wU:24.26,30.35,wD:19.20,27.28,(27,-43.28,;27.77,-41.94,;27,-40.61,;27.77,-39.27,;29.31,-39.28,;30.09,-37.94,;30.08,-40.61,;29.3,-41.94,;30.07,-43.27,;31.61,-43.28,;32.5,-44.52,;33.97,-44.05,;35.31,-44.82,;36.64,-44.05,;36.64,-42.5,;37.97,-41.73,;39.31,-42.49,;39.31,-44.03,;40.54,-41.58,;40.54,-40.04,;39.18,-39.31,;39.14,-37.77,;42,-39.55,;42.92,-40.79,;42.02,-42.04,;42.77,-43.39,;44.31,-43.41,;45.06,-44.75,;44.26,-46.07,;45.01,-47.41,;46.55,-47.44,;47.34,-46.12,;46.59,-44.77,;47.29,-48.79,;48.83,-48.82,;46.5,-50.11,;35.3,-41.74,;35.3,-40.2,;33.98,-42.51,;32.51,-42.03,)| Show InChI InChI=1S/C29H32F3N3O5/c1-16-2-6-19(31)13-24(16)34-29-33-23-11-5-18(26(32)27(23)40-29)12-25(36)35-20(14-30)7-8-21(35)15-39-22-9-3-17(4-10-22)28(37)38/h2,5-6,11,13,17,20-22H,3-4,7-10,12,14-15H2,1H3,(H,33,34)(H,37,38)/t17-,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 | 3.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay |
Bioorg Med Chem 21: 42-61 (2012)
Article DOI: 10.1016/j.bmc.2012.11.003
BindingDB Entry DOI: 10.7270/Q2DV1M7X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50428683
(CHEMBL2332704)Show SMILES COC[C@H]1CC[C@@H](CO[C@H]2CC[C@@H](CC2)C(O)=O)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F |r,wU:6.6,3.2,12.15,wD:9.8,(16.89,-29.06,;18.24,-29.79,;18.29,-31.33,;19.64,-32.06,;21.1,-31.57,;22.02,-32.81,;21.12,-34.06,;21.88,-35.41,;23.42,-35.43,;24.17,-36.77,;23.37,-38.09,;24.11,-39.43,;25.65,-39.46,;26.44,-38.14,;25.7,-36.79,;26.4,-40.81,;27.94,-40.84,;25.6,-42.13,;19.65,-33.6,;18.41,-34.51,;18.42,-36.05,;17.07,-33.75,;15.74,-34.52,;15.75,-36.07,;14.41,-36.85,;13.08,-36.08,;11.61,-36.54,;10.71,-35.3,;9.17,-35.29,;8.4,-33.96,;9.18,-32.63,;8.42,-31.3,;9.19,-29.97,;6.87,-31.29,;6.1,-32.64,;6.87,-33.96,;6.11,-35.3,;11.62,-34.05,;13.08,-34.53,;14.41,-33.76,;14.4,-32.22,)| Show InChI InChI=1S/C30H35F2N3O6/c1-17-3-7-20(31)14-25(17)34-30-33-24-12-6-19(27(32)28(24)41-30)13-26(36)35-21(15-39-2)8-9-22(35)16-40-23-10-4-18(5-11-23)29(37)38/h3,6-7,12,14,18,21-23H,4-5,8-11,13,15-16H2,1-2H3,(H,33,34)(H,37,38)/t18-,21-,22+,23-/m1/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 | 3.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay |
Bioorg Med Chem 21: 42-61 (2012)
Article DOI: 10.1016/j.bmc.2012.11.003
BindingDB Entry DOI: 10.7270/Q2DV1M7X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423675
(CHEMBL567396)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(NC(=O)c2c[nH]c3ccccc23)c(Cl)c1 |r,wU:3.2,13.14,11.11,wD:6.9,(44.36,-21.5,;45.7,-20.74,;47.03,-21.53,;45.72,-19.2,;44.4,-18.41,;44.42,-16.88,;45.76,-16.13,;47.09,-16.9,;47.07,-18.44,;45.78,-14.59,;44.45,-13.81,;44.46,-12.27,;45.71,-11.37,;45.24,-9.9,;46,-8.56,;43.7,-9.9,;43.22,-11.37,;41.89,-12.14,;41.9,-13.68,;40.56,-11.37,;39.22,-12.15,;37.89,-11.39,;36.55,-12.15,;36.56,-13.7,;35.23,-14.47,;33.89,-13.71,;33.89,-12.17,;32.56,-14.48,;32.68,-16.02,;31.26,-16.62,;30.26,-15.45,;28.72,-15.42,;27.98,-14.08,;28.78,-12.75,;30.32,-12.79,;31.06,-14.13,;37.89,-14.47,;37.89,-16.01,;39.23,-13.7,)| Show InChI InChI=1S/C29H31ClFN3O5/c30-24-11-17(5-10-26(24)33-28(36)23-14-32-25-4-2-1-3-22(23)25)12-27(35)34-15-19(31)13-20(34)16-39-21-8-6-18(7-9-21)29(37)38/h1-5,10-11,14,18-21,32H,6-9,12-13,15-16H2,(H,33,36)(H,37,38)/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 | 3.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% ... |
J Med Chem 52: 7974-92 (2009)
Article DOI: 10.1021/jm901154c
BindingDB Entry DOI: 10.7270/Q20G3MFV |
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)) | BDBM50428686
(CHEMBL2332701)Show SMILES COC1CN(C[C@@H]2CC[C@@H](CO[C@H]3CC[C@@H](CC3)C(O)=O)N2C(=O)Cc2ccc3nc(Nc4cc(F)ccc4C)oc3c2F)C1 |r,wU:9.9,15.18,wD:6.5,12.11,(20.62,-38.87,;19.3,-39.68,;19.35,-41.22,;20.47,-42.27,;19.42,-43.39,;19.46,-44.93,;20.82,-45.66,;22.28,-45.16,;23.19,-46.4,;22.3,-47.66,;23.05,-49,;24.59,-49.02,;25.34,-50.37,;24.54,-51.69,;25.29,-53.03,;26.83,-53.06,;27.62,-51.74,;26.87,-50.39,;27.57,-54.41,;29.11,-54.44,;26.78,-55.73,;20.82,-47.19,;19.58,-48.11,;19.59,-49.65,;18.25,-47.34,;16.92,-48.12,;16.92,-49.67,;15.59,-50.44,;14.25,-49.67,;12.78,-50.14,;11.88,-48.89,;10.34,-48.89,;9.58,-47.55,;10.36,-46.23,;9.59,-44.89,;10.36,-43.56,;8.05,-44.89,;7.28,-46.23,;8.05,-47.56,;7.28,-48.89,;12.79,-47.65,;14.26,-48.13,;15.58,-47.36,;15.58,-45.82,;18.29,-42.34,)| Show InChI InChI=1S/C33H40F2N4O6/c1-19-3-7-22(34)14-28(19)37-33-36-27-12-6-21(30(35)31(27)45-33)13-29(40)39-23(15-38-16-26(17-38)43-2)8-9-24(39)18-44-25-10-4-20(5-11-25)32(41)42/h3,6-7,12,14,20,23-26H,4-5,8-11,13,15-18H2,1-2H3,(H,36,37)(H,41,42)/t20-,23-,24-,25-/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 | 4.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay |
Bioorg Med Chem 21: 42-61 (2012)
Article DOI: 10.1016/j.bmc.2012.11.003
BindingDB Entry DOI: 10.7270/Q2DV1M7X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50428684
(CHEMBL2332703)Show SMILES CO[C@@H]1CCN([C@@H]1CO[C@H]1CC[C@@H](CC1)C(O)=O)C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F |r,wU:6.7,2.1,12.16,wD:9.9,(24.8,-18.6,;24.02,-17.27,;22.48,-17.28,;21.56,-16.05,;20.1,-16.54,;20.11,-18.07,;21.58,-18.54,;22.33,-19.88,;23.87,-19.9,;24.62,-21.25,;23.82,-22.57,;24.57,-23.91,;26.11,-23.94,;26.9,-22.62,;26.15,-21.27,;26.85,-25.29,;28.39,-25.32,;26.06,-26.61,;18.87,-18.99,;18.87,-20.53,;17.53,-18.22,;16.2,-19,;16.21,-20.55,;14.87,-21.32,;13.53,-20.55,;12.07,-21.02,;11.17,-19.77,;9.63,-19.77,;8.86,-18.43,;9.64,-17.11,;8.87,-15.77,;9.64,-14.44,;7.33,-15.77,;6.56,-17.11,;7.33,-18.44,;6.56,-19.77,;12.08,-18.53,;13.54,-19.01,;14.87,-18.24,;14.86,-16.7,)| Show InChI InChI=1S/C29H33F2N3O6/c1-16-3-7-19(30)14-22(16)33-29-32-21-10-6-18(26(31)27(21)40-29)13-25(35)34-12-11-24(38-2)23(34)15-39-20-8-4-17(5-9-20)28(36)37/h3,6-7,10,14,17,20,23-24H,4-5,8-9,11-13,15H2,1-2H3,(H,32,33)(H,36,37)/t17-,20-,23-,24-/m1/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 | 4.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay |
Bioorg Med Chem 21: 42-61 (2012)
Article DOI: 10.1016/j.bmc.2012.11.003
BindingDB Entry DOI: 10.7270/Q2DV1M7X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM17917
(2-(1-{[(3S)-4-[2-(4-{[(2-methylphenyl)carbamoyl]am...)Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCOC[C@H]2C(=O)N2CCC(CC(O)=O)CC2)cc1 |r| Show InChI InChI=1S/C28H34N4O6/c1-19-4-2-3-5-23(19)30-28(37)29-22-8-6-20(7-9-22)16-25(33)32-14-15-38-18-24(32)27(36)31-12-10-21(11-13-31)17-26(34)35/h2-9,21,24H,10-18H2,1H3,(H,34,35)(H2,29,30,37)/t24-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 4.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as... |
J Med Chem 52: 7974-92 (2009)
Article DOI: 10.1021/jm901154c
BindingDB Entry DOI: 10.7270/Q20G3MFV |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423674
(CHEMBL572174)Show SMILES Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)cc2o1 |r,wU:23.25,29.34,20.21,wD:26.27,(14.39,-12.57,;15.15,-11.23,;14.37,-9.9,;15.13,-8.56,;16.67,-8.55,;17.44,-7.22,;17.45,-9.88,;16.68,-11.22,;17.45,-12.55,;18.99,-12.54,;19.91,-13.79,;21.38,-13.3,;22.71,-14.08,;24.05,-13.3,;24.04,-11.75,;25.37,-10.98,;26.71,-11.74,;26.72,-13.28,;28.04,-10.97,;28.52,-9.5,;30.06,-9.51,;30.82,-8.17,;30.53,-10.97,;29.28,-11.87,;29.27,-13.41,;30.59,-14.19,;30.58,-15.73,;29.24,-16.48,;29.22,-18.01,;30.54,-18.8,;31.89,-18.05,;31.91,-16.5,;30.52,-20.35,;29.18,-21.1,;31.85,-21.14,;22.71,-10.99,;21.37,-11.76,;19.9,-11.28,)| Show InChI InChI=1S/C28H31F2N3O5/c1-16-2-6-19(29)13-24(16)32-28-31-23-9-3-17(10-25(23)38-28)11-26(34)33-14-20(30)12-21(33)15-37-22-7-4-18(5-8-22)27(35)36/h2-3,6,9-10,13,18,20-22H,4-5,7-8,11-12,14-15H2,1H3,(H,31,32)(H,35,36)/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 | 4.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as... |
J Med Chem 52: 7974-92 (2009)
Article DOI: 10.1021/jm901154c
BindingDB Entry DOI: 10.7270/Q20G3MFV |
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)) | 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
Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay |
Bioorg Med Chem 21: 42-61 (2012)
Article DOI: 10.1016/j.bmc.2012.11.003
BindingDB Entry DOI: 10.7270/Q2DV1M7X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423665
(CHEMBL585555)Show SMILES Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)cc2Cl)c2ccccc12 |r,wU:26.30,17.17,20.21,wD:23.23,(31.08,-32.22,;31.43,-30.72,;32.85,-30.12,;32.72,-28.58,;34.05,-27.81,;34.05,-26.27,;35.39,-28.57,;36.72,-27.8,;36.72,-26.25,;38.05,-25.49,;38.05,-23.95,;39.39,-26.25,;40.72,-25.48,;42.06,-26.24,;42.06,-27.78,;43.39,-25.47,;43.87,-24,;45.41,-24,;46.16,-22.66,;45.88,-25.47,;44.63,-26.37,;44.61,-27.91,;45.94,-28.69,;45.92,-30.23,;44.58,-30.98,;44.56,-32.51,;45.89,-33.3,;47.23,-32.55,;47.25,-31,;45.87,-34.85,;44.52,-35.6,;47.19,-35.63,;39.39,-27.8,;38.06,-28.57,;38.06,-30.11,;31.22,-28.24,;30.48,-26.89,;28.94,-26.86,;28.14,-28.18,;28.89,-29.52,;30.42,-29.55,)| Show InChI InChI=1S/C30H32ClF2N3O5/c1-35-15-23(22-4-2-3-5-27(22)35)29(38)34-26-13-25(33)18(10-24(26)31)11-28(37)36-14-19(32)12-20(36)16-41-21-8-6-17(7-9-21)30(39)40/h2-5,10,13,15,17,19-21H,6-9,11-12,14,16H2,1H3,(H,34,38)(H,39,40)/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 | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as... |
J Med Chem 52: 7974-92 (2009)
Article DOI: 10.1021/jm901154c
BindingDB Entry DOI: 10.7270/Q20G3MFV |
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)) | 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
Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as... |
J Med Chem 52: 7974-92 (2009)
Article DOI: 10.1021/jm901154c
BindingDB Entry DOI: 10.7270/Q20G3MFV |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423666
(CHEMBL585372)Show SMILES Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)cc2Cl)c2ccccc12 |r,wU:26.30,20.21,17.17,wD:23.23,(17.05,-35.13,;17.36,-33.62,;18.77,-32.99,;18.6,-31.45,;19.93,-30.68,;19.92,-29.14,;21.27,-31.44,;22.6,-30.67,;22.59,-29.12,;23.92,-28.35,;23.92,-26.81,;25.26,-29.12,;26.59,-28.35,;27.92,-29.11,;27.93,-30.65,;29.25,-28.34,;29.73,-26.87,;31.27,-26.87,;32.03,-25.53,;31.74,-28.34,;30.5,-29.24,;30.48,-30.78,;31.81,-31.56,;31.79,-33.1,;30.45,-33.85,;30.43,-35.38,;31.75,-36.17,;33.1,-35.42,;33.12,-33.87,;31.74,-37.72,;30.39,-38.47,;33.06,-38.5,;25.27,-30.65,;23.94,-31.43,;23.95,-32.97,;17.09,-31.15,;16.32,-29.82,;14.79,-29.83,;14.03,-31.17,;14.8,-32.49,;16.33,-32.48,)| Show InChI InChI=1S/C30H32Cl2FN3O5/c1-35-15-23(22-4-2-3-5-27(22)35)29(38)34-26-13-24(31)18(10-25(26)32)11-28(37)36-14-19(33)12-20(36)16-41-21-8-6-17(7-9-21)30(39)40/h2-5,10,13,15,17,19-21H,6-9,11-12,14,16H2,1H3,(H,34,38)(H,39,40)/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 | 5.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as... |
J Med Chem 52: 7974-92 (2009)
Article DOI: 10.1021/jm901154c
BindingDB Entry DOI: 10.7270/Q20G3MFV |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50428691
(CHEMBL2332696)Show SMILES Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CO[C@H]4CC[C@@H](CC4)C(O)=O)CC[C@H]3CS(C)(=O)=O)c(F)c2o1 |r,wU:19.20,25.29,wD:33.36,22.22,(9.34,-27.65,;10.11,-26.31,;9.34,-24.98,;10.11,-23.64,;11.65,-23.64,;12.43,-22.31,;12.42,-24.98,;11.64,-26.31,;12.4,-27.64,;13.94,-27.64,;14.84,-28.89,;16.31,-28.42,;17.65,-29.19,;18.98,-28.42,;18.98,-26.87,;20.31,-26.1,;21.64,-26.86,;21.65,-28.4,;22.88,-25.95,;24.36,-26.41,;25.11,-27.75,;26.65,-27.78,;27.4,-29.12,;26.6,-30.44,;27.35,-31.78,;28.89,-31.81,;29.68,-30.49,;28.93,-29.14,;29.63,-33.16,;31.17,-33.19,;28.84,-34.48,;25.25,-25.16,;24.34,-23.92,;22.88,-24.41,;21.52,-23.68,;21.48,-22.14,;22.79,-21.33,;21.07,-20.64,;19.93,-22.13,;17.64,-26.11,;17.64,-24.57,;16.32,-26.88,;14.85,-26.4,)| Show InChI InChI=1S/C30H35F2N3O7S/c1-17-3-7-20(31)14-25(17)34-30-33-24-12-6-19(27(32)28(24)42-30)13-26(36)35-21(8-9-22(35)16-43(2,39)40)15-41-23-10-4-18(5-11-23)29(37)38/h3,6-7,12,14,18,21-23H,4-5,8-11,13,15-16H2,1-2H3,(H,33,34)(H,37,38)/t18-,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 | 5.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay |
Bioorg Med Chem 21: 42-61 (2012)
Article DOI: 10.1016/j.bmc.2012.11.003
BindingDB Entry DOI: 10.7270/Q2DV1M7X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423672
(CHEMBL570588)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(Nc2nc3ccccc3o2)c(Cl)c1 |r,wU:3.2,13.14,11.11,wD:6.9,(26.96,-51.42,;28.31,-50.67,;29.63,-51.46,;28.32,-49.13,;27,-48.34,;27.02,-46.8,;28.36,-46.06,;29.69,-46.83,;29.67,-48.37,;28.38,-44.52,;27.05,-43.73,;27.07,-42.2,;28.31,-41.3,;27.84,-39.83,;28.6,-38.49,;26.3,-39.83,;25.82,-41.29,;24.49,-42.07,;24.5,-43.61,;23.16,-41.3,;21.83,-42.08,;20.49,-41.31,;19.15,-42.08,;19.16,-43.63,;17.83,-44.4,;16.49,-43.64,;15.08,-44.25,;14.06,-43.09,;12.53,-43.07,;11.78,-41.74,;12.57,-40.41,;14.1,-40.43,;14.85,-41.77,;16.35,-42.11,;20.49,-44.4,;20.49,-45.94,;21.83,-43.63,)| Show InChI InChI=1S/C27H29ClFN3O5/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 | 5.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as... |
J Med Chem 52: 7974-92 (2009)
Article DOI: 10.1021/jm901154c
BindingDB Entry DOI: 10.7270/Q20G3MFV |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423671
(CHEMBL585181)Show SMILES Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](O)C[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)cc2Cl)c2ccccc12 |r,wU:26.30,20.21,17.17,wD:23.23,(16.59,-3.7,;16.91,-2.19,;18.31,-1.56,;18.14,-.02,;19.47,.75,;19.46,2.29,;20.81,-.01,;22.14,.76,;22.13,2.31,;23.46,3.08,;23.46,4.62,;24.8,2.31,;26.13,3.08,;27.47,2.32,;27.47,.78,;28.8,3.09,;29.28,4.56,;30.82,4.56,;31.9,5.65,;31.29,3.09,;30.04,2.19,;30.02,.65,;31.35,-.13,;31.34,-1.67,;29.99,-2.42,;29.97,-3.95,;31.3,-4.74,;32.64,-3.99,;32.66,-2.44,;31.28,-6.29,;29.94,-7.04,;32.6,-7.07,;24.81,.78,;23.49,0,;23.5,-1.54,;16.64,.28,;15.86,1.61,;14.33,1.6,;13.57,.26,;14.34,-1.06,;15.87,-1.05,)| Show InChI InChI=1S/C30H33ClFN3O6/c1-34-15-23(22-4-2-3-5-27(22)34)29(38)33-26-13-25(32)18(10-24(26)31)11-28(37)35-14-20(36)12-19(35)16-41-21-8-6-17(7-9-21)30(39)40/h2-5,10,13,15,17,19-21,36H,6-9,11-12,14,16H2,1H3,(H,33,38)(H,39,40)/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 | 6.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as... |
J Med Chem 52: 7974-92 (2009)
Article DOI: 10.1021/jm901154c
BindingDB Entry DOI: 10.7270/Q20G3MFV |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50428690
(CHEMBL2332697)Show SMILES CN(C)C[C@@H]1CC[C@@H](CO[C@H]2CC[C@@H](CC2)C(O)=O)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F |r,wU:7.7,13.16,wD:4.3,10.9,(16.76,-36.27,;18.12,-37,;19.43,-36.19,;18.16,-38.54,;19.52,-39.27,;20.98,-38.78,;21.9,-40.02,;21,-41.27,;21.75,-42.62,;23.29,-42.64,;24.04,-43.98,;23.24,-45.3,;23.99,-46.64,;25.53,-46.67,;26.32,-45.35,;25.57,-44,;26.27,-48.02,;27.81,-48.05,;25.48,-49.34,;19.52,-40.81,;18.28,-41.72,;18.29,-43.26,;16.95,-40.96,;15.62,-41.73,;15.62,-43.28,;14.29,-44.05,;12.95,-43.28,;11.48,-43.75,;10.58,-42.51,;9.04,-42.5,;8.28,-41.17,;9.06,-39.84,;8.29,-38.51,;9.07,-37.17,;6.75,-38.5,;5.98,-39.84,;6.75,-41.17,;5.98,-42.51,;11.49,-41.26,;12.96,-41.74,;14.28,-40.97,;14.28,-39.43,)| Show InChI InChI=1S/C31H38F2N4O5/c1-18-4-8-21(32)15-26(18)35-31-34-25-13-7-20(28(33)29(25)42-31)14-27(38)37-22(16-36(2)3)9-10-23(37)17-41-24-11-5-19(6-12-24)30(39)40/h4,7-8,13,15,19,22-24H,5-6,9-12,14,16-17H2,1-3H3,(H,34,35)(H,39,40)/t19-,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 | 6.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description
Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay |
Bioorg Med Chem 21: 42-61 (2012)
Article DOI: 10.1016/j.bmc.2012.11.003
BindingDB Entry DOI: 10.7270/Q2DV1M7X |
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)) | BDBM50423667
(CHEMBL567611)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(Nc2nc3cc(F)ccc3o2)c(Cl)c1 |r,wU:3.2,13.14,11.11,wD:6.9,(6.09,-7.04,;7.44,-6.29,;8.76,-7.08,;7.46,-4.75,;6.13,-3.96,;6.15,-2.42,;7.49,-1.68,;8.82,-2.45,;8.8,-3.99,;7.51,-.14,;6.18,.65,;6.2,2.18,;7.45,3.08,;6.98,4.55,;7.73,5.89,;5.44,4.55,;4.96,3.09,;3.63,2.31,;3.63,.77,;2.29,3.08,;.96,2.3,;-.38,3.07,;-1.71,2.3,;-1.71,.75,;-3.04,-.02,;-4.38,.74,;-5.79,.13,;-6.81,1.29,;-8.33,1.31,;-9.09,2.64,;-10.63,2.66,;-8.3,3.97,;-6.77,3.95,;-6.02,2.61,;-4.52,2.27,;-.37,-.02,;-.37,-1.56,;.96,.75,)| Show InChI InChI=1S/C27H28ClF2N3O5/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 | 7.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as... |
J Med Chem 52: 7974-92 (2009)
Article DOI: 10.1021/jm901154c
BindingDB Entry DOI: 10.7270/Q20G3MFV |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423670
(CHEMBL568042)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1cc(Cl)c(NC(=O)c2nsc3ccccc23)cc1F |r,wU:3.2,13.14,11.11,wD:6.9,(5.71,-6.75,;7.05,-6,;8.37,-6.79,;7.07,-4.45,;5.74,-3.66,;5.76,-2.13,;7.11,-1.38,;8.43,-2.15,;8.41,-3.7,;7.12,.16,;5.79,.94,;5.81,2.48,;7.06,3.38,;6.59,4.84,;7.34,6.18,;5.05,4.85,;4.57,3.38,;3.24,2.61,;3.24,1.07,;1.9,3.37,;.57,2.6,;.57,1.05,;-.76,.27,;-.76,-1.27,;-2.1,1.05,;-3.43,.27,;-4.76,1.04,;-4.77,2.58,;-6.1,.27,;-5.97,-1.27,;-7.39,-1.87,;-8.4,-.7,;-9.93,-.67,;-10.67,.67,;-9.88,1.99,;-8.34,1.96,;-7.6,.61,;-2.1,2.59,;-.77,3.36,;-.77,4.9,)| Show InChI InChI=1S/C28H28ClF2N3O5S/c29-21-9-16(22(31)12-23(21)32-27(36)26-20-3-1-2-4-24(20)40-33-26)10-25(35)34-13-17(30)11-18(34)14-39-19-7-5-15(6-8-19)28(37)38/h1-4,9,12,15,17-19H,5-8,10-11,13-14H2,(H,32,36)(H,37,38)/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 | 7.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as... |
J Med Chem 52: 7974-92 (2009)
Article DOI: 10.1021/jm901154c
BindingDB Entry DOI: 10.7270/Q20G3MFV |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423669
(CHEMBL585370)Show SMILES Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](O)C[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)cc2Cl)c2ccccc12 |r,wU:26.30,20.21,17.17,wD:23.23,(-5.49,-18.91,;-5.18,-17.4,;-3.77,-16.77,;-3.94,-15.24,;-2.61,-14.46,;-2.62,-12.92,;-1.27,-15.23,;.06,-14.45,;.05,-12.91,;1.38,-12.13,;1.38,-10.59,;2.72,-12.9,;4.05,-12.13,;5.38,-12.89,;5.39,-14.43,;6.71,-12.12,;7.19,-10.65,;8.73,-10.66,;9.82,-9.56,;9.2,-12.12,;7.96,-13.03,;7.94,-14.56,;9.27,-15.34,;9.25,-16.88,;7.91,-17.63,;7.89,-19.16,;9.21,-19.95,;10.56,-19.2,;10.58,-17.65,;9.2,-21.5,;7.85,-22.25,;10.52,-22.29,;2.73,-14.43,;1.4,-15.21,;1.41,-16.75,;-5.45,-14.93,;-6.22,-13.6,;-7.75,-13.61,;-8.51,-14.95,;-7.74,-16.27,;-6.21,-16.26,)| Show InChI InChI=1S/C30H33Cl2N3O6/c1-34-15-23(22-4-2-3-5-27(22)34)29(38)33-26-13-24(31)18(10-25(26)32)11-28(37)35-14-20(36)12-19(35)16-41-21-8-6-17(7-9-21)30(39)40/h2-5,10,13,15,17,19-21,36H,6-9,11-12,14,16H2,1H3,(H,33,38)(H,39,40)/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 | 7.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as... |
J Med Chem 52: 7974-92 (2009)
Article DOI: 10.1021/jm901154c
BindingDB Entry DOI: 10.7270/Q20G3MFV |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423668
(CHEMBL567180)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1cc(Cl)c(NC(=O)c2n[nH]c3ccccc23)cc1F |r,wU:3.2,13.14,11.11,wD:6.9,(1.6,-37.18,;2.94,-36.43,;4.27,-37.22,;2.96,-34.89,;1.64,-34.1,;1.66,-32.56,;3,-31.82,;4.33,-32.59,;4.31,-34.13,;3.01,-30.28,;1.69,-29.49,;1.7,-27.96,;2.95,-27.06,;2.48,-25.59,;3.24,-24.25,;.94,-25.59,;.46,-27.05,;-.87,-27.83,;-.86,-29.37,;-2.21,-27.06,;-3.54,-27.84,;-3.53,-29.39,;-4.87,-30.16,;-4.87,-31.7,;-6.2,-29.39,;-7.54,-30.16,;-8.87,-29.39,;-8.87,-27.85,;-10.2,-30.17,;-10.08,-31.7,;-11.51,-32.3,;-12.51,-31.14,;-14.04,-31.11,;-14.79,-29.77,;-13.98,-28.44,;-12.46,-28.48,;-11.72,-29.82,;-6.21,-27.84,;-4.87,-27.07,;-4.87,-25.53,)| Show InChI InChI=1S/C28H29ClF2N4O5/c29-21-9-16(22(31)12-24(21)32-27(37)26-20-3-1-2-4-23(20)33-34-26)10-25(36)35-13-17(30)11-18(35)14-40-19-7-5-15(6-8-19)28(38)39/h1-4,9,12,15,17-19H,5-8,10-11,13-14H2,(H,32,37)(H,33,34)(H,38,39)/t15-,17-,18-,19-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 8.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as... |
J Med Chem 52: 7974-92 (2009)
Article DOI: 10.1021/jm901154c
BindingDB Entry DOI: 10.7270/Q20G3MFV |
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 | |
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