BindingDB logo
myBDB logout

PubMed code 11472212

Compile data set for download or QSAR
Found 6 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/beta-7


(Homo sapiens (Human))		BDBM50102552
PNG
(CHEMBL329638 | [17-Benzyl-5-carboxymethyl-8-(1-hyd...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](CC(O)=O)NC1=O)[C@@H](C)O
Show InChI InChI=1S/C32H44N6O11/c1-16(2)12-19-27(44)34-21(14-24(40)41)29(46)37-26(17(3)39)31(48)36-22(15-25(42)43)32(49)38-11-7-10-23(38)30(47)35-20(28(45)33-19)13-18-8-5-4-6-9-18/h4-6,8-9,16-17,19-23,26,39H,7,10-15H2,1-3H3,(H,33,45)(H,34,44)(H,35,47)(H,36,48)(H,37,46)(H,40,41)(H,42,43)/t17-,19+,20-,21-,22-,23-,26+/m1/s1
PDB

UniProtKB/SwissProt

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

Similars
PubMed
n/an/a 1.63E+5n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibition of alpha-4-beta-7/MAdCAM interactions

J Med Chem 44: 2586-92 (2001)


BindingDB Entry DOI: 10.7270/Q2JD4W3B
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50102551
PNG
(CHEMBL431987 | [17-Benzyl-8-(1-hydroxy-ethyl)-14-i...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@@H](CC(O)=O)NC1=O)[C@@H](C)O
Show InChI InChI=1S/C31H44N6O9/c1-16(2)13-20-26(41)34-22(15-24(39)40)28(43)36-25(18(4)38)30(45)32-17(3)31(46)37-12-8-11-23(37)29(44)35-21(27(42)33-20)14-19-9-6-5-7-10-19/h5-7,9-10,16-18,20-23,25,38H,8,11-15H2,1-4H3,(H,32,45)(H,33,42)(H,34,41)(H,35,44)(H,36,43)(H,39,40)/t17-,18-,20+,21-,22-,23-,25+/m1/s1
PDB

UniProtKB/SwissProt

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

Similars
PubMed
n/an/a 2.92E+5n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibition of alpha-4-beta-7/MAdCAM interactions

J Med Chem 44: 2586-92 (2001)


BindingDB Entry DOI: 10.7270/Q2JD4W3B
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50102548
PNG
(CHEMBL316400 | [5-Carboxymethyl-8-(1-hydroxy-ethyl...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](CC(O)=O)NC1=O)[C@@H](C)O
Show InChI InChI=1S/C29H42N8O11/c1-13(2)7-16-24(43)33-18(9-21(39)40)26(45)36-23(14(3)38)28(47)35-19(10-22(41)42)29(48)37-6-4-5-20(37)27(46)34-17(25(44)32-16)8-15-11-30-12-31-15/h11-14,16-20,23,38H,4-10H2,1-3H3,(H,30,31)(H,32,44)(H,33,43)(H,34,46)(H,35,47)(H,36,45)(H,39,40)(H,41,42)/t14-,16+,17-,18-,19-,20-,23+/m1/s1
PDB

UniProtKB/SwissProt

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

Similars
PubMed
n/an/a 3.01E+5n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibition of alpha-4-beta-7/MAdCAM interactions

J Med Chem 44: 2586-92 (2001)


BindingDB Entry DOI: 10.7270/Q2JD4W3B
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50102550
PNG
(CHEMBL313106 | [5-Carboxymethyl-17-(4-hydroxy-benz...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](CC(O)=O)NC1=O)[C@@H](C)O
Show InChI InChI=1S/C32H44N6O12/c1-15(2)11-19-27(45)34-21(13-24(41)42)29(47)37-26(16(3)39)31(49)36-22(14-25(43)44)32(50)38-10-4-5-23(38)30(48)35-20(28(46)33-19)12-17-6-8-18(40)9-7-17/h6-9,15-16,19-23,26,39-40H,4-5,10-14H2,1-3H3,(H,33,46)(H,34,45)(H,35,48)(H,36,49)(H,37,47)(H,41,42)(H,43,44)/t16-,19+,20-,21-,22-,23-,26+/m1/s1
PDB

UniProtKB/SwissProt

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

Similars
PubMed
n/an/a 3.08E+5n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibition of alpha-4-beta-7/MAdCAM interactions

J Med Chem 44: 2586-92 (2001)


BindingDB Entry DOI: 10.7270/Q2JD4W3B
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50102549
PNG
(CHEMBL406532 | [5-Carboxymethyl-8-(1-hydroxy-ethyl...)
Show SMILES CSCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC1=O)[C@@H](C)O
Show InChI InChI=1S/C28H44N6O11S/c1-13(2)10-16-24(41)31-17(11-20(36)37)25(42)33-22(14(3)35)27(44)32-18(12-21(38)39)28(45)34-8-5-6-19(34)26(43)29-15(7-9-46-4)23(40)30-16/h13-19,22,35H,5-12H2,1-4H3,(H,29,43)(H,30,40)(H,31,41)(H,32,44)(H,33,42)(H,36,37)(H,38,39)/t14-,15-,16+,17-,18-,19-,22+/m1/s1
PDB

UniProtKB/SwissProt

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

Similars
PubMed
n/an/a 3.17E+5n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibition of alpha-4-beta-7/MAdCAM interactions

J Med Chem 44: 2586-92 (2001)


BindingDB Entry DOI: 10.7270/Q2JD4W3B
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50070619
PNG
((S)-N-((1S,2R)-1-Carbamoyl-2-hydroxy-propyl)-3-{(S...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2cn1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O
Show InChI InChI=1S/C24H31N5O7/c1-12(2)8-17(27-22(34)16-9-14-6-4-5-7-15(14)11-26-16)23(35)28-18(10-19(31)32)24(36)29-20(13(3)30)21(25)33/h4-7,9,11-13,17-18,20,30H,8,10H2,1-3H3,(H2,25,33)(H,27,34)(H,28,35)(H,29,36)(H,31,32)/t13-,17+,18+,20+/m1/s1
PDB

UniProtKB/SwissProt

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

Similars
PubMed
n/an/a 4.65E+5n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibition of alpha-4-beta-7/MAdCAM interactions

J Med Chem 44: 2586-92 (2001)


BindingDB Entry DOI: 10.7270/Q2JD4W3B
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%