Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 498.5 BDBM50423726

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 hits in this display   

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-5/beta-1 (Homo sapiens (Human))	BDBM50423726 (CHEMBL594161) Show SMILES Cc1ccnc(NCc2cn(nn2)-c2ccc(C[C@H](NC(=O)c3c(C)cc(C)cc3C)C(O)=O)cc2)c1 |r| Show InChI InChI=1S/C28H30N6O3/c1-17-9-10-29-25(13-17)30-15-22-16-34(33-32-22)23-7-5-21(6-8-23)14-24(28(36)37)31-27(35)26-19(3)11-18(2)12-20(26)4/h5-13,16,24H,14-15H2,1-4H3,(H,29,30)(H,31,35)(H,36,37)/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50423726 (CHEMBL594161) Show SMILES Cc1ccnc(NCc2cn(nn2)-c2ccc(C[C@H](NC(=O)c3c(C)cc(C)cc3C)C(O)=O)cc2)c1 |r| Show InChI InChI=1S/C28H30N6O3/c1-17-9-10-29-25(13-17)30-15-22-16-34(33-32-22)23-7-5-21(6-8-23)14-24(28(36)37)31-27(35)26-19(3)11-18(2)12-20(26)4/h5-13,16,24H,14-15H2,1-4H3,(H,29,30)(H,31,35)(H,36,37)/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50423726 (CHEMBL594161) Show SMILES Cc1ccnc(NCc2cn(nn2)-c2ccc(C[C@H](NC(=O)c3c(C)cc(C)cc3C)C(O)=O)cc2)c1 |r| Show InChI InChI=1S/C28H30N6O3/c1-17-9-10-29-25(13-17)30-15-22-16-34(33-32-22)23-7-5-21(6-8-23)14-24(28(36)37)31-27(35)26-19(3)11-18(2)12-20(26)4/h5-13,16,24H,14-15H2,1-4H3,(H,29,30)(H,31,35)(H,36,37)/t24-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	347	n/a	n/a	n/a	n/a	n/a	n/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
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50423726 (CHEMBL594161) Show SMILES Cc1ccnc(NCc2cn(nn2)-c2ccc(C[C@H](NC(=O)c3c(C)cc(C)cc3C)C(O)=O)cc2)c1 |r| Show InChI InChI=1S/C28H30N6O3/c1-17-9-10-29-25(13-17)30-15-22-16-34(33-32-22)23-7-5-21(6-8-23)14-24(28(36)37)31-27(35)26-19(3)11-18(2)12-20(26)4/h5-13,16,24H,14-15H2,1-4H3,(H,29,30)(H,31,35)(H,36,37)/t24-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.90E+3	n/a	n/a	n/a	n/a	n/a	n/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