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BDBM50074659 (S)-2-[(S)-3-Carboxy-2-((S)-4-methyl-2-{2-[4-(3-o-tolyl-ureido)-phenyl]-acetylamino}-pentanoylamino)-propionylamino]-3-methyl-butyric acid::CHEMBL369635

SMILES: CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O

InChI Key: InChIKey=BRXOSTDCWWZMCS-DPZBCOQUSA-N

Data: 7 IC50

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   Substructure
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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50074659   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50074659
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-4-methyl-2-{2-[4-(3-o-...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C31H41N5O8/c1-17(2)14-23(28(40)34-24(16-26(38)39)29(41)36-27(18(3)4)30(42)43)33-25(37)15-20-10-12-21(13-11-20)32-31(44)35-22-9-7-6-8-19(22)5/h6-13,17-18,23-24,27H,14-16H2,1-5H3,(H,33,37)(H,34,40)(H,36,41)(H,38,39)(H,42,43)(H2,32,35,44)/t23-,24-,27-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaIIb-beta3 adhesion to human citreated platelets

J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))		BDBM50074659
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-4-methyl-2-{2-[4-(3-o-...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C31H41N5O8/c1-17(2)14-23(28(40)34-24(16-26(38)39)29(41)36-27(18(3)4)30(42)43)33-25(37)15-20-10-12-21(13-11-20)32-31(44)35-22-9-7-6-8-19(22)5/h6-13,17-18,23-24,27H,14-16H2,1-5H3,(H,33,37)(H,34,40)(H,36,41)(H,38,39)(H,42,43)(H2,32,35,44)/t23-,24-,27-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4-beta1 binding to VCAM-Ig

J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))		BDBM50074659
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-4-methyl-2-{2-[4-(3-o-...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C31H41N5O8/c1-17(2)14-23(28(40)34-24(16-26(38)39)29(41)36-27(18(3)4)30(42)43)33-25(37)15-20-10-12-21(13-11-20)32-31(44)35-22-9-7-6-8-19(22)5/h6-13,17-18,23-24,27H,14-16H2,1-5H3,(H,33,37)(H,34,40)(H,36,41)(H,38,39)(H,42,43)(H2,32,35,44)/t23-,24-,27-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ICAM-1 transfected CHO cell adhesion to integrin alphaL-beta2 of human JY cells

J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))		BDBM50074659
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-4-methyl-2-{2-[4-(3-o-...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C31H41N5O8/c1-17(2)14-23(28(40)34-24(16-26(38)39)29(41)36-27(18(3)4)30(42)43)33-25(37)15-20-10-12-21(13-11-20)32-31(44)35-22-9-7-6-8-19(22)5/h6-13,17-18,23-24,27H,14-16H2,1-5H3,(H,33,37)(H,34,40)(H,36,41)(H,38,39)(H,42,43)(H2,32,35,44)/t23-,24-,27-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5-beta1 adhesion to K562 cells

J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))		BDBM50074659
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-4-methyl-2-{2-[4-(3-o-...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C31H41N5O8/c1-17(2)14-23(28(40)34-24(16-26(38)39)29(41)36-27(18(3)4)30(42)43)33-25(37)15-20-10-12-21(13-11-20)32-31(44)35-22-9-7-6-8-19(22)5/h6-13,17-18,23-24,27H,14-16H2,1-5H3,(H,33,37)(H,34,40)(H,36,41)(H,38,39)(H,42,43)(H2,32,35,44)/t23-,24-,27-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha1-beta1 adhesion using K562 cells expressing alpha-1

J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))		BDBM50074659
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-4-methyl-2-{2-[4-(3-o-...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C31H41N5O8/c1-17(2)14-23(28(40)34-24(16-26(38)39)29(41)36-27(18(3)4)30(42)43)33-25(37)15-20-10-12-21(13-11-20)32-31(44)35-22-9-7-6-8-19(22)5/h6-13,17-18,23-24,27H,14-16H2,1-5H3,(H,33,37)(H,34,40)(H,36,41)(H,38,39)(H,42,43)(H2,32,35,44)/t23-,24-,27-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells

J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))		BDBM50074659
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-4-methyl-2-{2-[4-(3-o-...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C31H41N5O8/c1-17(2)14-23(28(40)34-24(16-26(38)39)29(41)36-27(18(3)4)30(42)43)33-25(37)15-20-10-12-21(13-11-20)32-31(44)35-22-9-7-6-8-19(22)5/h6-13,17-18,23-24,27H,14-16H2,1-5H3,(H,33,37)(H,34,40)(H,36,41)(H,38,39)(H,42,43)(H2,32,35,44)/t23-,24-,27-/m0/s1
PDB
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n/an/a 8.00E+3n/an/an/an/an/an/a



Biogen Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4-beta7 adhesion to JY cells

J Med Chem 42: 920-34 (1999)


Article DOI: 10.1021/jm980673g
BindingDB Entry DOI: 10.7270/Q2P26XBF
More data for this
Ligand-Target Pair