Found 38 hits Enz. Inhib. hit(s) with all data for entry = 50042636 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)) | 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)) | 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)) | 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)) | 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)) | 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)) | 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)) | 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)) | 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)) | 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)) | 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)) | 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)) | 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)) | 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)) | 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)) | 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)) | 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 | 9 | 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 in presence of 3% HSA b... |
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)) | BDBM50428685
(CHEMBL2332702)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:6.7,12.16,wD:2.1,9.9,(24.22,-8.29,;23.43,-6.96,;21.89,-6.97,;20.98,-5.73,;19.52,-6.23,;19.52,-7.76,;21,-8.23,;21.75,-9.57,;23.29,-9.59,;24.04,-10.94,;23.24,-12.26,;23.98,-13.6,;25.52,-13.63,;26.32,-12.31,;25.57,-10.95,;26.27,-14.97,;27.81,-15,;25.48,-16.29,;18.28,-8.68,;18.29,-10.22,;16.95,-7.91,;15.62,-8.69,;15.62,-10.24,;14.29,-11.01,;12.95,-10.24,;11.48,-10.71,;10.58,-9.46,;9.04,-9.46,;8.28,-8.12,;9.06,-6.8,;8.28,-5.46,;9.05,-4.13,;6.75,-5.46,;5.98,-6.8,;6.75,-8.13,;5.98,-9.46,;11.49,-8.21,;12.96,-8.7,;14.28,-7.92,;14.27,-6.38,)| 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 | 16 | 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)) | 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 | 21 | 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 in presence of 3% HSA b... |
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 | 31 | 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 in presence of 3% HSA b... |
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)) | 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 | 35 | 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 in presence of 3% HSA b... |
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 | 36 | 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 in presence of 3% HSA b... |
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 | 37 | 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 in presence of 3% HSA b... |
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)) | 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 | 42 | 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 in presence of 3% HSA b... |
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)) | 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 | 75 | 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 in presence of 3% HSA b... |
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 | 79 | 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 in presence of 3% HSA b... |
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 | 86 | 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 in presence of 3% HSA b... |
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 | 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 in presence of 3% HSA b... |
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)) | 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 | 132 | 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 in presence of 3% HSA b... |
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)) | BDBM50428685
(CHEMBL2332702)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:6.7,12.16,wD:2.1,9.9,(24.22,-8.29,;23.43,-6.96,;21.89,-6.97,;20.98,-5.73,;19.52,-6.23,;19.52,-7.76,;21,-8.23,;21.75,-9.57,;23.29,-9.59,;24.04,-10.94,;23.24,-12.26,;23.98,-13.6,;25.52,-13.63,;26.32,-12.31,;25.57,-10.95,;26.27,-14.97,;27.81,-15,;25.48,-16.29,;18.28,-8.68,;18.29,-10.22,;16.95,-7.91,;15.62,-8.69,;15.62,-10.24,;14.29,-11.01,;12.95,-10.24,;11.48,-10.71,;10.58,-9.46,;9.04,-9.46,;8.28,-8.12,;9.06,-6.8,;8.28,-5.46,;9.05,-4.13,;6.75,-5.46,;5.98,-6.8,;6.75,-8.13,;5.98,-9.46,;11.49,-8.21,;12.96,-8.7,;14.28,-7.92,;14.27,-6.38,)| 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 | 132 | 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 in presence of 3% HSA b... |
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 | 137 | 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 in presence of 3% HSA b... |
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 | 144 | 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 in presence of 3% HSA b... |
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)) | 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
Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins in presence of 3% HSA b... |
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)) | 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 | 184 | 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 in presence of 3% HSA b... |
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)) | 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 | 202 | 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 in presence of 3% HSA b... |
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)) | 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 | 439 | 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 in presence of 3% HSA b... |
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 | |
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