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SMILES: Cc1ccnc(NCc2cccc(c2)-c2ccc(CC(NC(=O)c3c(C)cc(C)cc3C)C(O)=O)cc2)c1

InChI Key: InChIKey=ZRRDVEJNFGIFLZ-UHFFFAOYSA-N

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50423719   
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))		BDBM50423719
PNG
(CHEMBL596247)
Show SMILES Cc1ccnc(NCc2cccc(c2)-c2ccc(CC(NC(=O)c3c(C)cc(C)cc3C)C(O)=O)cc2)c1
Show InChI InChI=1S/C32H33N3O3/c1-20-12-13-33-29(16-20)34-19-25-6-5-7-27(17-25)26-10-8-24(9-11-26)18-28(32(37)38)35-31(36)30-22(3)14-21(2)15-23(30)4/h5-17,28H,18-19H2,1-4H3,(H,33,34)(H,35,36)(H,37,38)
PDB

KEGG

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n/an/a 1.80E+4n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha2bbeta3 receptor by ELISA

Bioorg Med Chem Lett 20: 380-2 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.073
BindingDB Entry DOI: 10.7270/Q2M61MKQ
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50423719
PNG
(CHEMBL596247)
Show SMILES Cc1ccnc(NCc2cccc(c2)-c2ccc(CC(NC(=O)c3c(C)cc(C)cc3C)C(O)=O)cc2)c1
Show InChI InChI=1S/C32H33N3O3/c1-20-12-13-33-29(16-20)34-19-25-6-5-7-27(17-25)26-10-8-24(9-11-26)18-28(32(37)38)35-31(36)30-22(3)14-21(2)15-23(30)4/h5-17,28H,18-19H2,1-4H3,(H,33,34)(H,35,36)(H,37,38)
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PubMed
n/an/a 87n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1 receptor by ELISA

Bioorg Med Chem Lett 20: 380-2 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.073
BindingDB Entry DOI: 10.7270/Q2M61MKQ
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50423719
PNG
(CHEMBL596247)
Show SMILES Cc1ccnc(NCc2cccc(c2)-c2ccc(CC(NC(=O)c3c(C)cc(C)cc3C)C(O)=O)cc2)c1
Show InChI InChI=1S/C32H33N3O3/c1-20-12-13-33-29(16-20)34-19-25-6-5-7-27(17-25)26-10-8-24(9-11-26)18-28(32(37)38)35-31(36)30-22(3)14-21(2)15-23(30)4/h5-17,28H,18-19H2,1-4H3,(H,33,34)(H,35,36)(H,37,38)
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 890n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta3 receptor by ELISA

Bioorg Med Chem Lett 20: 380-2 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.073
BindingDB Entry DOI: 10.7270/Q2M61MKQ
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-5


(Homo sapiens (Human))		BDBM50423719
PNG
(CHEMBL596247)
Show SMILES Cc1ccnc(NCc2cccc(c2)-c2ccc(CC(NC(=O)c3c(C)cc(C)cc3C)C(O)=O)cc2)c1
Show InChI InChI=1S/C32H33N3O3/c1-20-12-13-33-29(16-20)34-19-25-6-5-7-27(17-25)26-10-8-24(9-11-26)18-28(32(37)38)35-31(36)30-22(3)14-21(2)15-23(30)4/h5-17,28H,18-19H2,1-4H3,(H,33,34)(H,35,36)(H,37,38)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a>2.00E+3n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta5 receptor by ELISA

Bioorg Med Chem Lett 20: 380-2 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.073
BindingDB Entry DOI: 10.7270/Q2M61MKQ
More data for this
Ligand-Target Pair