BindingDB logo
myBDB logout

PubMed code 10866373

Compile data set for download or QSAR
Found 8 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Integrin alpha-4


(Homo sapiens (Human))		BDBM50089021
PNG
((8R,13R)-13-{[1-Acetyl-3-(4-hydroxy-phenyl)-pyrrol...)
Show SMILES CC(=O)N1CCC(C1C(=O)N[C@H]1CSSC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O)c1ccc(O)cc1
Show InChI InChI=1S/C27H36N4O7S2/c1-16(32)31-13-8-19(17-4-6-18(33)7-5-17)22(31)24(35)29-20-14-39-40-15-21(25(36)37)30-26(38)27(9-2-3-10-27)11-12-28-23(20)34/h4-7,19-22,33H,2-3,8-15H2,1H3,(H,28,34)(H,29,35)(H,30,38)(H,36,37)/t19?,20-,21-,22?/m0/s1
PDB

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 0.100n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Compound was evaluated for VCAM-VLA-4 antagonistic activity using solid phase assay

Bioorg Med Chem Lett 10: 1167-9 (2000)


BindingDB Entry DOI: 10.7270/Q2V1241K
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50089023
PNG
((8S,13R)-13-{[1-Acetyl-3-(4-hydroxy-phenyl)-pyrrol...)
Show SMILES CC(=O)N1CCC(C1C(=O)N[C@H]1CSCC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O)c1ccc(O)cc1
Show InChI InChI=1S/C28H38N4O7S/c1-17(33)32-14-8-20(18-4-6-19(34)7-5-18)23(32)25(36)30-22-16-40-15-9-21(26(37)38)31-27(39)28(10-2-3-11-28)12-13-29-24(22)35/h4-7,20-23,34H,2-3,8-16H2,1H3,(H,29,35)(H,30,36)(H,31,39)(H,37,38)/t20?,21-,22-,23?/m0/s1
PDB

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 0.5n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Compound was evaluated for VCAM-VLA-4 antagonistic activity using Ramos cell assay

Bioorg Med Chem Lett 10: 1167-9 (2000)


BindingDB Entry DOI: 10.7270/Q2V1241K
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50089019
PNG
((8R,13R)-13-[(S)-2-Amino-3-(4-hydroxy-phenyl)-prop...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O
Show InChI InChI=1S/C23H32N4O6S2/c24-16(11-14-3-5-15(28)6-4-14)19(29)26-17-12-34-35-13-18(21(31)32)27-22(33)23(7-1-2-8-23)9-10-25-20(17)30/h3-6,16-18,28H,1-2,7-13,24H2,(H,25,30)(H,26,29)(H,27,33)(H,31,32)/t16-,17-,18-/m0/s1
PDB

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 0.5n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Compound was evaluated for VCAM-VLA-4 antagonistic activity using solid phase assay

Bioorg Med Chem Lett 10: 1167-9 (2000)


BindingDB Entry DOI: 10.7270/Q2V1241K
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50089021
PNG
((8R,13R)-13-{[1-Acetyl-3-(4-hydroxy-phenyl)-pyrrol...)
Show SMILES CC(=O)N1CCC(C1C(=O)N[C@H]1CSSC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O)c1ccc(O)cc1
Show InChI InChI=1S/C27H36N4O7S2/c1-16(32)31-13-8-19(17-4-6-18(33)7-5-17)22(31)24(35)29-20-14-39-40-15-21(25(36)37)30-26(38)27(9-2-3-10-27)11-12-28-23(20)34/h4-7,19-22,33H,2-3,8-15H2,1H3,(H,28,34)(H,29,35)(H,30,38)(H,36,37)/t19?,20-,21-,22?/m0/s1
PDB

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 1.5n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Compound was evaluated for VCAM-VLA-4 antagonistic activity using solid phase assay

Bioorg Med Chem Lett 10: 1167-9 (2000)


BindingDB Entry DOI: 10.7270/Q2V1241K
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50089024
PNG
((8R,13S)-13-{[1-Acetyl-3-(4-hydroxy-phenyl)-pyrrol...)
Show SMILES CC(=O)N1CCC(C1C(=O)N[C@H]1CCSC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O)c1ccc(O)cc1
Show InChI InChI=1S/C28H38N4O7S/c1-17(33)32-14-8-20(18-4-6-19(34)7-5-18)23(32)25(36)30-21-9-15-40-16-22(26(37)38)31-27(39)28(10-2-3-11-28)12-13-29-24(21)35/h4-7,20-23,34H,2-3,8-16H2,1H3,(H,29,35)(H,30,36)(H,31,39)(H,37,38)/t20?,21-,22-,23?/m0/s1
PDB

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 2.70n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Compound was evaluated for VCAM-VLA-4 antagonistic activity using solid phase assay

Bioorg Med Chem Lett 10: 1167-9 (2000)


BindingDB Entry DOI: 10.7270/Q2V1241K
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50089023
PNG
((8S,13R)-13-{[1-Acetyl-3-(4-hydroxy-phenyl)-pyrrol...)
Show SMILES CC(=O)N1CCC(C1C(=O)N[C@H]1CSCC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O)c1ccc(O)cc1
Show InChI InChI=1S/C28H38N4O7S/c1-17(33)32-14-8-20(18-4-6-19(34)7-5-18)23(32)25(36)30-22-16-40-15-9-21(26(37)38)31-27(39)28(10-2-3-11-28)12-13-29-24(22)35/h4-7,20-23,34H,2-3,8-16H2,1H3,(H,29,35)(H,30,36)(H,31,39)(H,37,38)/t20?,21-,22-,23?/m0/s1
PDB

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 20n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Compound was evaluated for VCAM-VLA-4 antagonistic activity using Ramos cell assay

Bioorg Med Chem Lett 10: 1167-9 (2000)


BindingDB Entry DOI: 10.7270/Q2V1241K
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50089022
PNG
((8S,14S)-14-{[1-Acetyl-3-(4-hydroxy-phenyl)-pyrrol...)
Show SMILES CC(=O)N1CCC(C1C(=O)N[C@H]1CCSCC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O)c1ccc(O)cc1
Show InChI InChI=1S/C29H40N4O7S/c1-18(34)33-15-8-21(19-4-6-20(35)7-5-19)24(33)26(37)31-22-9-16-41-17-10-23(27(38)39)32-28(40)29(11-2-3-12-29)13-14-30-25(22)36/h4-7,21-24,35H,2-3,8-17H2,1H3,(H,30,36)(H,31,37)(H,32,40)(H,38,39)/t21?,22-,23-,24?/m0/s1
PDB

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 35n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Compound was evaluated for VCAM-VLA-4 antagonistic activity using solid phase assay

Bioorg Med Chem Lett 10: 1167-9 (2000)


BindingDB Entry DOI: 10.7270/Q2V1241K
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50089024
PNG
((8R,13S)-13-{[1-Acetyl-3-(4-hydroxy-phenyl)-pyrrol...)
Show SMILES CC(=O)N1CCC(C1C(=O)N[C@H]1CCSC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O)c1ccc(O)cc1
Show InChI InChI=1S/C28H38N4O7S/c1-17(33)32-14-8-20(18-4-6-19(34)7-5-18)23(32)25(36)30-21-9-15-40-16-22(26(37)38)31-27(39)28(10-2-3-11-28)12-13-29-24(21)35/h4-7,20-23,34H,2-3,8-16H2,1H3,(H,29,35)(H,30,36)(H,31,39)(H,37,38)/t20?,21-,22-,23?/m0/s1
PDB

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 220n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Compound was evaluated for VCAM-VLA-4 antagonistic activity using Ramos cell assay

Bioorg Med Chem Lett 10: 1167-9 (2000)


BindingDB Entry DOI: 10.7270/Q2V1241K
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%