Found 57 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | 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)) | 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)) | 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)) | 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)) | 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)) | 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)) | 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)) | 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)) | 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)) | 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)) | 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
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)) | 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)) | 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)) | BDBM50423657
(CHEMBL584503)Show SMILES Cc1cc(F)ccc1Nc1nc2ccc(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,(15.44,-28.07,;16.2,-26.73,;15.42,-25.4,;16.19,-24.06,;15.41,-22.73,;17.73,-24.05,;18.5,-25.38,;17.73,-26.71,;18.51,-28.04,;20.05,-28.04,;20.96,-29.29,;22.43,-28.8,;23.77,-29.57,;25.1,-28.8,;25.1,-27.25,;26.43,-26.48,;27.76,-27.24,;27.77,-28.78,;29.1,-26.47,;29.57,-25,;31.11,-25.01,;31.87,-23.67,;31.59,-26.47,;30.34,-27.37,;30.32,-28.91,;31.65,-29.69,;31.63,-31.23,;30.29,-31.98,;30.27,-33.51,;31.6,-34.3,;32.94,-33.55,;32.96,-32,;31.58,-35.85,;30.23,-36.6,;32.9,-36.63,;23.76,-26.49,;23.76,-24.95,;22.43,-27.26,;20.95,-26.78,)| Show InChI InChI=1S/C28H30F3N3O5/c1-15-10-18(29)5-9-22(15)32-28-33-23-8-4-17(25(31)26(23)39-28)11-24(35)34-13-19(30)12-20(34)14-38-21-6-2-16(3-7-21)27(36)37/h4-5,8-10,16,19-21H,2-3,6-7,11-14H2,1H3,(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 | 12 | 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)) | BDBM50423663
(CHEMBL567399)Show SMILES Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3CCC[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)cc2Cl)c2ccccc12 |r,wU:25.29,19.20,wD:22.22,(-6.71,-3.64,;-6.4,-2.13,;-4.99,-1.5,;-5.16,.03,;-3.83,.81,;-3.84,2.35,;-2.49,.04,;-1.16,.82,;-1.17,2.36,;.16,3.13,;.16,4.67,;1.49,2.36,;2.83,3.14,;4.16,2.37,;4.17,.83,;5.49,3.15,;5.97,4.61,;7.51,4.61,;7.98,3.14,;6.73,2.24,;6.72,.71,;8.05,-.08,;8.03,-1.62,;6.69,-2.36,;6.67,-3.9,;7.99,-4.69,;9.34,-3.93,;9.36,-2.39,;7.97,-6.23,;6.63,-6.98,;9.3,-7.02,;1.51,.83,;.18,.05,;.19,-1.49,;-6.67,.34,;-7.44,1.66,;-8.97,1.66,;-9.73,.32,;-8.96,-1,;-7.43,-.99,)| Show InChI InChI=1S/C30H33ClFN3O5/c1-34-16-23(22-6-2-3-7-27(22)34)29(37)33-26-15-25(32)19(13-24(26)31)14-28(36)35-12-4-5-20(35)17-40-21-10-8-18(9-11-21)30(38)39/h2-3,6-7,13,15-16,18,20-21H,4-5,8-12,14,17H2,1H3,(H,33,37)(H,38,39)/t18-,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 | 12 | 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)) | BDBM50423664
(CHEMBL571506)Show SMILES Cc1cccc2oc(Nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@@H](CC4)C(O)=O)cc3Cl)nc12 |r,wU:27.31,18.18,21.22,wD:24.24,(31.48,-44.83,;32.27,-43.51,;31.51,-42.17,;32.3,-40.85,;33.83,-40.87,;34.58,-42.21,;36.08,-42.54,;36.22,-44.07,;37.56,-44.84,;38.89,-44.07,;38.89,-42.52,;40.22,-41.75,;41.56,-42.51,;42.89,-41.74,;44.23,-42.5,;44.23,-44.04,;45.56,-41.73,;46.04,-40.26,;47.58,-40.27,;48.33,-38.93,;48.05,-41.73,;46.8,-42.64,;46.78,-44.17,;48.11,-44.95,;48.09,-46.49,;46.75,-47.24,;46.73,-48.77,;48.06,-49.56,;49.4,-48.81,;49.42,-47.26,;48.04,-51.11,;46.69,-51.86,;49.36,-51.9,;41.56,-44.06,;40.23,-44.84,;40.23,-46.38,;34.81,-44.68,;33.79,-43.53,)| Show InChI InChI=1S/C28H31ClFN3O5/c1-16-3-2-4-24-26(16)32-28(38-24)31-23-10-5-17(11-22(23)29)12-25(34)33-14-19(30)13-20(33)15-37-21-8-6-18(7-9-21)27(35)36/h2-5,10-11,18-21H,6-9,12-15H2,1H3,(H,31,32)(H,35,36)/t18-,19-,20-,21-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 12 | 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)) | BDBM50423662
(CHEMBL584091)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(NC(=O)c2nccc3ccccc23)c(Cl)c1 |r,wU:3.2,13.14,11.11,wD:6.9,(6.34,-21.28,;7.68,-20.53,;9,-21.31,;7.7,-18.98,;6.37,-18.19,;6.39,-16.66,;7.74,-15.91,;9.06,-16.68,;9.04,-18.23,;7.75,-14.37,;6.42,-13.59,;6.44,-12.05,;7.69,-11.15,;7.22,-9.69,;7.97,-8.35,;5.68,-9.68,;5.2,-11.15,;3.87,-11.92,;3.87,-13.46,;2.53,-11.16,;1.2,-11.93,;-.14,-11.17,;-1.47,-11.94,;-1.47,-13.48,;-2.8,-14.26,;-4.13,-13.49,;-4.14,-11.95,;-5.47,-14.26,;-5.45,-15.79,;-6.78,-16.57,;-8.12,-15.8,;-8.13,-14.26,;-9.44,-13.5,;-9.45,-11.97,;-8.12,-11.2,;-6.79,-11.97,;-6.8,-13.5,;-.13,-14.25,;-.13,-15.79,;1.2,-13.48,)| Show InChI InChI=1S/C30H31ClFN3O5/c31-25-13-18(5-10-26(25)34-29(37)28-24-4-2-1-3-19(24)11-12-33-28)14-27(36)35-16-21(32)15-22(35)17-40-23-8-6-20(7-9-23)30(38)39/h1-5,10-13,20-23H,6-9,14-17H2,(H,34,37)(H,38,39)/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 | 14 | 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)) | BDBM50423660
(CHEMBL583217)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(Nc2nc3ccc(F)cc3o2)c(Cl)c1 |r,wU:3.2,13.14,11.11,wD:6.9,(27.13,-6.52,;28.47,-5.76,;29.79,-6.55,;28.49,-4.22,;27.16,-3.43,;27.18,-1.9,;28.53,-1.15,;29.85,-1.92,;29.83,-3.46,;28.54,.39,;27.21,1.17,;27.23,2.71,;28.48,3.61,;28.01,5.08,;28.76,6.42,;26.47,5.08,;25.99,3.61,;24.66,2.84,;24.66,1.3,;23.32,3.61,;21.99,2.83,;20.65,3.59,;19.32,2.83,;19.32,1.28,;17.99,.51,;16.66,1.27,;15.24,.66,;14.22,1.82,;12.7,1.84,;11.94,3.17,;12.73,4.5,;11.98,5.84,;14.26,4.47,;15.01,3.14,;16.51,2.8,;20.66,.51,;20.66,-1.03,;21.99,1.28,)| Show InChI InChI=1S/C27H28ClF2N3O5/c28-21-9-15(1-7-22(21)31-27-32-23-8-4-17(29)12-24(23)38-27)10-25(34)33-13-18(30)11-19(33)14-37-20-5-2-16(3-6-20)26(35)36/h1,4,7-9,12,16,18-20H,2-3,5-6,10-11,13-14H2,(H,31,32)(H,35,36)/t16-,18-,19-,20-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 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/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)) | BDBM50423658
(CHEMBL572802)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1cc(Cl)c(NC(=O)c2nccc3ccccc23)cc1F |r,wU:3.2,13.14,11.11,wD:6.9,(30.34,-21.1,;31.68,-20.35,;33,-21.14,;31.7,-18.8,;30.38,-18.01,;30.4,-16.48,;31.74,-15.73,;33.07,-16.5,;33.04,-18.05,;31.75,-14.19,;30.43,-13.41,;30.44,-11.87,;31.69,-10.97,;31.22,-9.51,;31.97,-8.17,;29.68,-9.5,;29.2,-10.97,;27.87,-11.74,;27.87,-13.28,;26.53,-10.98,;25.2,-11.75,;25.21,-13.3,;23.87,-14.08,;23.87,-15.62,;22.54,-13.3,;21.2,-14.08,;19.87,-13.31,;19.86,-11.77,;18.54,-14.08,;18.55,-15.61,;17.22,-16.39,;15.88,-15.62,;15.88,-14.08,;14.56,-13.32,;14.55,-11.79,;15.88,-11.02,;17.21,-11.79,;17.21,-13.32,;22.53,-11.76,;23.87,-10.99,;23.86,-9.45,)| Show InChI InChI=1S/C30H30ClF2N3O5/c31-24-11-19(25(33)14-26(24)35-29(38)28-23-4-2-1-3-17(23)9-10-34-28)12-27(37)36-15-20(32)13-21(36)16-41-22-7-5-18(6-8-22)30(39)40/h1-4,9-11,14,18,20-22H,5-8,12-13,15-16H2,(H,35,38)(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 | 32 | 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 | 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/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)) | BDBM50423659
(CHEMBL570798)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(Nc2nc3cccc(F)c3o2)c(Cl)c1 |r,wU:3.2,13.14,11.11,wD:6.9,(48.58,-7.63,;49.92,-6.88,;51.24,-7.66,;49.94,-5.33,;48.62,-4.54,;48.63,-3.01,;49.98,-2.26,;51.3,-3.03,;51.28,-4.58,;49.99,-.72,;48.67,.06,;48.68,1.6,;49.93,2.5,;49.46,3.96,;50.21,5.3,;47.92,3.97,;47.44,2.5,;46.11,1.73,;46.11,.19,;44.77,2.49,;43.44,1.72,;42.11,2.48,;40.77,1.71,;40.77,.17,;39.44,-.61,;38.11,.16,;36.69,-.45,;35.67,.71,;34.15,.73,;33.4,2.06,;34.18,3.38,;35.72,3.36,;36.5,4.68,;36.46,2.02,;37.96,1.69,;42.11,-.6,;42.11,-2.14,;43.45,.17,)| Show InChI InChI=1S/C27H28ClF2N3O5/c28-20-10-15(4-9-22(20)31-27-32-23-3-1-2-21(30)25(23)38-27)11-24(34)33-13-17(29)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 | 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)) | 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 | 45 | 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)) | 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 | 45 | 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)) | BDBM50423684
(CHEMBL567826)Show SMILES Cc1c(F)cccc1Nc1nc2ccc(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,(-6.73,-27.16,;-5.97,-25.82,;-6.75,-24.49,;-8.29,-24.51,;-5.99,-23.15,;-4.44,-23.14,;-3.67,-24.47,;-4.44,-25.81,;-3.66,-27.14,;-2.12,-27.13,;-1.21,-28.38,;.26,-27.9,;1.59,-28.67,;2.93,-27.89,;2.93,-26.34,;4.26,-25.57,;5.59,-26.33,;5.6,-27.87,;6.92,-25.56,;7.4,-24.09,;8.94,-24.1,;9.7,-22.76,;9.41,-25.56,;8.17,-26.47,;8.15,-28,;9.48,-28.78,;9.46,-30.32,;8.12,-31.07,;8.1,-32.6,;9.42,-33.39,;10.77,-32.64,;10.79,-31.09,;9.41,-34.94,;8.06,-35.69,;10.73,-35.73,;1.59,-25.58,;1.59,-24.04,;.25,-26.35,;-1.22,-25.88,)| Show InChI InChI=1S/C28H30F3N3O5/c1-15-21(30)3-2-4-22(15)32-28-33-23-10-7-17(25(31)26(23)39-28)11-24(35)34-13-18(29)12-19(34)14-38-20-8-5-16(6-9-20)27(36)37/h2-4,7,10,16,18-20H,5-6,8-9,11-14H2,1H3,(H,32,33)(H,36,37)/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 | 47 | 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 | 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 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)) | 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 | 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 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)) | 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 | 83 | 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)) | 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 | 92 | 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)) | 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 | 93 | 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)) | 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 | 108 | 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)) | BDBM50423683
(CHEMBL567608)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1cc(Cl)c(NC(=O)c2noc3ccccc23)cc1F |r,wU:3.2,13.14,11.11,wD:6.9,(30,-5.7,;31.34,-4.95,;32.66,-5.74,;31.36,-3.4,;30.03,-2.61,;30.05,-1.08,;31.4,-.33,;32.72,-1.1,;32.7,-2.65,;31.41,1.21,;30.08,1.99,;30.1,3.53,;31.35,4.43,;30.88,5.89,;31.63,7.23,;29.34,5.9,;28.86,4.43,;27.53,3.66,;27.53,2.12,;26.19,4.42,;24.86,3.65,;24.86,2.1,;23.53,1.32,;23.53,-.22,;22.19,2.1,;20.86,1.32,;19.53,2.09,;19.52,3.63,;18.19,1.32,;18.32,-.22,;16.9,-.82,;15.89,.35,;14.36,.38,;13.62,1.72,;14.41,3.04,;15.95,3.01,;16.69,1.66,;22.19,3.64,;23.52,4.41,;23.52,5.95,)| Show InChI InChI=1S/C28H28ClF2N3O6/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
| Article
PubMed
| n/a | n/a | 128 | 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 | 131 | 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)) | 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 | 138 | 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)) | 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 | 171 | 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)) | 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 | 176 | 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)) | 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 | 196 | 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)) | BDBM50423682
(CHEMBL574362)Show SMILES CCn1cc(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:26.30,17.17,20.21,wD:23.23,(-8.81,-51.09,;-7.48,-50.31,;-7.49,-48.78,;-6.07,-48.18,;-6.2,-46.64,;-4.87,-45.87,;-4.87,-44.33,;-3.53,-46.63,;-2.2,-45.86,;-2.2,-44.31,;-.87,-43.55,;.47,-44.31,;1.8,-43.54,;3.14,-44.3,;3.14,-45.84,;4.47,-43.53,;4.95,-42.06,;6.49,-42.06,;7.24,-40.72,;6.96,-43.53,;5.71,-44.43,;5.69,-45.97,;7.02,-46.75,;7,-48.29,;5.66,-49.04,;5.64,-50.57,;6.97,-51.36,;8.31,-50.61,;8.33,-49.06,;6.95,-52.91,;5.6,-53.66,;8.27,-53.69,;.47,-45.86,;-.86,-46.63,;-.86,-48.17,;-7.7,-46.3,;-8.44,-44.95,;-9.98,-44.92,;-10.78,-46.24,;-10.03,-47.58,;-8.5,-47.61,)| Show InChI InChI=1S/C31H35ClFN3O5/c1-2-35-17-25(24-5-3-4-6-28(24)35)30(38)34-27-12-7-19(13-26(27)32)14-29(37)36-16-21(33)15-22(36)18-41-23-10-8-20(9-11-23)31(39)40/h3-7,12-13,17,20-23H,2,8-11,14-16,18H2,1H3,(H,34,38)(H,39,40)/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 | 204 | 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)) | 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 | 223 | 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)) | 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 | 241 | 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)) | 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 | 284 | 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)) | BDBM50423664
(CHEMBL571506)Show SMILES Cc1cccc2oc(Nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@@H](CC4)C(O)=O)cc3Cl)nc12 |r,wU:27.31,18.18,21.22,wD:24.24,(31.48,-44.83,;32.27,-43.51,;31.51,-42.17,;32.3,-40.85,;33.83,-40.87,;34.58,-42.21,;36.08,-42.54,;36.22,-44.07,;37.56,-44.84,;38.89,-44.07,;38.89,-42.52,;40.22,-41.75,;41.56,-42.51,;42.89,-41.74,;44.23,-42.5,;44.23,-44.04,;45.56,-41.73,;46.04,-40.26,;47.58,-40.27,;48.33,-38.93,;48.05,-41.73,;46.8,-42.64,;46.78,-44.17,;48.11,-44.95,;48.09,-46.49,;46.75,-47.24,;46.73,-48.77,;48.06,-49.56,;49.4,-48.81,;49.42,-47.26,;48.04,-51.11,;46.69,-51.86,;49.36,-51.9,;41.56,-44.06,;40.23,-44.84,;40.23,-46.38,;34.81,-44.68,;33.79,-43.53,)| Show InChI InChI=1S/C28H31ClFN3O5/c1-16-3-2-4-24-26(16)32-28(38-24)31-23-10-5-17(11-22(23)29)12-25(34)33-14-19(30)13-20(33)15-37-21-8-6-18(7-9-21)27(35)36/h2-5,10-11,18-21H,6-9,12-15H2,1H3,(H,31,32)(H,35,36)/t18-,19-,20-,21-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 290 | 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)) | BDBM50423663
(CHEMBL567399)Show SMILES Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3CCC[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)cc2Cl)c2ccccc12 |r,wU:25.29,19.20,wD:22.22,(-6.71,-3.64,;-6.4,-2.13,;-4.99,-1.5,;-5.16,.03,;-3.83,.81,;-3.84,2.35,;-2.49,.04,;-1.16,.82,;-1.17,2.36,;.16,3.13,;.16,4.67,;1.49,2.36,;2.83,3.14,;4.16,2.37,;4.17,.83,;5.49,3.15,;5.97,4.61,;7.51,4.61,;7.98,3.14,;6.73,2.24,;6.72,.71,;8.05,-.08,;8.03,-1.62,;6.69,-2.36,;6.67,-3.9,;7.99,-4.69,;9.34,-3.93,;9.36,-2.39,;7.97,-6.23,;6.63,-6.98,;9.3,-7.02,;1.51,.83,;.18,.05,;.19,-1.49,;-6.67,.34,;-7.44,1.66,;-8.97,1.66,;-9.73,.32,;-8.96,-1,;-7.43,-.99,)| Show InChI InChI=1S/C30H33ClFN3O5/c1-34-16-23(22-6-2-3-7-27(22)34)29(37)33-26-15-25(32)19(13-24(26)31)14-28(36)35-12-4-5-20(35)17-40-21-10-8-18(9-11-21)30(38)39/h2-3,6-7,13,15-16,18,20-21H,4-5,8-12,14,17H2,1H3,(H,33,37)(H,38,39)/t18-,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 | 370 | 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)) | BDBM50423662
(CHEMBL584091)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(NC(=O)c2nccc3ccccc23)c(Cl)c1 |r,wU:3.2,13.14,11.11,wD:6.9,(6.34,-21.28,;7.68,-20.53,;9,-21.31,;7.7,-18.98,;6.37,-18.19,;6.39,-16.66,;7.74,-15.91,;9.06,-16.68,;9.04,-18.23,;7.75,-14.37,;6.42,-13.59,;6.44,-12.05,;7.69,-11.15,;7.22,-9.69,;7.97,-8.35,;5.68,-9.68,;5.2,-11.15,;3.87,-11.92,;3.87,-13.46,;2.53,-11.16,;1.2,-11.93,;-.14,-11.17,;-1.47,-11.94,;-1.47,-13.48,;-2.8,-14.26,;-4.13,-13.49,;-4.14,-11.95,;-5.47,-14.26,;-5.45,-15.79,;-6.78,-16.57,;-8.12,-15.8,;-8.13,-14.26,;-9.44,-13.5,;-9.45,-11.97,;-8.12,-11.2,;-6.79,-11.97,;-6.8,-13.5,;-.13,-14.25,;-.13,-15.79,;1.2,-13.48,)| Show InChI InChI=1S/C30H31ClFN3O5/c31-25-13-18(5-10-26(25)34-29(37)28-24-4-2-1-3-19(24)11-12-33-28)14-27(36)35-16-21(32)15-22(35)17-40-23-8-6-20(7-9-23)30(38)39/h1-5,10-13,20-23H,6-9,14-17H2,(H,34,37)(H,38,39)/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 | 418 | 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)) | 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/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)) | BDBM50423660
(CHEMBL583217)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(Nc2nc3ccc(F)cc3o2)c(Cl)c1 |r,wU:3.2,13.14,11.11,wD:6.9,(27.13,-6.52,;28.47,-5.76,;29.79,-6.55,;28.49,-4.22,;27.16,-3.43,;27.18,-1.9,;28.53,-1.15,;29.85,-1.92,;29.83,-3.46,;28.54,.39,;27.21,1.17,;27.23,2.71,;28.48,3.61,;28.01,5.08,;28.76,6.42,;26.47,5.08,;25.99,3.61,;24.66,2.84,;24.66,1.3,;23.32,3.61,;21.99,2.83,;20.65,3.59,;19.32,2.83,;19.32,1.28,;17.99,.51,;16.66,1.27,;15.24,.66,;14.22,1.82,;12.7,1.84,;11.94,3.17,;12.73,4.5,;11.98,5.84,;14.26,4.47,;15.01,3.14,;16.51,2.8,;20.66,.51,;20.66,-1.03,;21.99,1.28,)| Show InChI InChI=1S/C27H28ClF2N3O5/c28-21-9-15(1-7-22(21)31-27-32-23-8-4-17(29)12-24(23)38-27)10-25(34)33-13-18(30)11-19(33)14-37-20-5-2-16(3-6-20)26(35)36/h1,4,7-9,12,16,18-20H,2-3,5-6,10-11,13-14H2,(H,31,32)(H,35,36)/t16-,18-,19-,20-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 630 | 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)) | BDBM50423659
(CHEMBL570798)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(Nc2nc3cccc(F)c3o2)c(Cl)c1 |r,wU:3.2,13.14,11.11,wD:6.9,(48.58,-7.63,;49.92,-6.88,;51.24,-7.66,;49.94,-5.33,;48.62,-4.54,;48.63,-3.01,;49.98,-2.26,;51.3,-3.03,;51.28,-4.58,;49.99,-.72,;48.67,.06,;48.68,1.6,;49.93,2.5,;49.46,3.96,;50.21,5.3,;47.92,3.97,;47.44,2.5,;46.11,1.73,;46.11,.19,;44.77,2.49,;43.44,1.72,;42.11,2.48,;40.77,1.71,;40.77,.17,;39.44,-.61,;38.11,.16,;36.69,-.45,;35.67,.71,;34.15,.73,;33.4,2.06,;34.18,3.38,;35.72,3.36,;36.5,4.68,;36.46,2.02,;37.96,1.69,;42.11,-.6,;42.11,-2.14,;43.45,.17,)| Show InChI InChI=1S/C27H28ClF2N3O5/c28-20-10-15(4-9-22(20)31-27-32-23-3-1-2-21(30)25(23)38-27)11-24(34)33-13-17(29)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 | 1.03E+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 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)) | BDBM50423658
(CHEMBL572802)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1cc(Cl)c(NC(=O)c2nccc3ccccc23)cc1F |r,wU:3.2,13.14,11.11,wD:6.9,(30.34,-21.1,;31.68,-20.35,;33,-21.14,;31.7,-18.8,;30.38,-18.01,;30.4,-16.48,;31.74,-15.73,;33.07,-16.5,;33.04,-18.05,;31.75,-14.19,;30.43,-13.41,;30.44,-11.87,;31.69,-10.97,;31.22,-9.51,;31.97,-8.17,;29.68,-9.5,;29.2,-10.97,;27.87,-11.74,;27.87,-13.28,;26.53,-10.98,;25.2,-11.75,;25.21,-13.3,;23.87,-14.08,;23.87,-15.62,;22.54,-13.3,;21.2,-14.08,;19.87,-13.31,;19.86,-11.77,;18.54,-14.08,;18.55,-15.61,;17.22,-16.39,;15.88,-15.62,;15.88,-14.08,;14.56,-13.32,;14.55,-11.79,;15.88,-11.02,;17.21,-11.79,;17.21,-13.32,;22.53,-11.76,;23.87,-10.99,;23.86,-9.45,)| Show InChI InChI=1S/C30H30ClF2N3O5/c31-24-11-19(25(33)14-26(24)35-29(38)28-23-4-2-1-3-17(23)9-10-34-28)12-27(37)36-15-20(32)13-21(36)16-41-22-7-5-18(6-8-22)30(39)40/h1-4,9-11,14,18,20-22H,5-8,12-13,15-16H2,(H,35,38)(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 | 1.67E+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 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)) | BDBM50423657
(CHEMBL584503)Show SMILES Cc1cc(F)ccc1Nc1nc2ccc(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,(15.44,-28.07,;16.2,-26.73,;15.42,-25.4,;16.19,-24.06,;15.41,-22.73,;17.73,-24.05,;18.5,-25.38,;17.73,-26.71,;18.51,-28.04,;20.05,-28.04,;20.96,-29.29,;22.43,-28.8,;23.77,-29.57,;25.1,-28.8,;25.1,-27.25,;26.43,-26.48,;27.76,-27.24,;27.77,-28.78,;29.1,-26.47,;29.57,-25,;31.11,-25.01,;31.87,-23.67,;31.59,-26.47,;30.34,-27.37,;30.32,-28.91,;31.65,-29.69,;31.63,-31.23,;30.29,-31.98,;30.27,-33.51,;31.6,-34.3,;32.94,-33.55,;32.96,-32,;31.58,-35.85,;30.23,-36.6,;32.9,-36.63,;23.76,-26.49,;23.76,-24.95,;22.43,-27.26,;20.95,-26.78,)| Show InChI InChI=1S/C28H30F3N3O5/c1-15-10-18(29)5-9-22(15)32-28-33-23-8-4-17(25(31)26(23)39-28)11-24(35)34-13-19(30)12-20(34)14-38-21-6-2-16(3-7-21)27(36)37/h4-5,8-10,16,19-21H,2-3,6-7,11-14H2,1H3,(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 | 1.68E+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 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 | |
Search and Browse
