BDBM50392278 CHEMBL2153646

SMILES: [#6]-[#6][C@@]1([#8])[#6](=O)-[#8]-[#6]-c2c1cc1-c3nc4ccc(-[#8]-[#6](=O)-[#7]-5-[#6]-[#6]-[#7](-[#6]-[#6]-5)-[#6](=O)-c5ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-6-[#6]-[#6]-[#7](-[#6]-[#6]-6)-c6cccc(c6)\[#7]=[#6]-6/[#7]-[#6]-[#6]-[#6]-[#7]-6)-[#6](-[#8])=O)cc5)c(-[#6]-[#7](-[#6])-[#6])c4cc3-[#6]-n1c2=O

InChI Key: InChIKey=LTHXCHXVFSNDKJ-POOBUDHQSA-N

Data: 4 IC50

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 = 50392278   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
ITGAV/ITGB3 (Homo sapiens (Human))	BDBM50392278 (CHEMBL2153646) Show SMILES [#6]-[#6][C@@]1([#8])[#6](=O)-[#8]-[#6]-c2c1cc1-c3nc4ccc(-[#8]-[#6](=O)-[#7]-5-[#6]-[#6]-[#7](-[#6]-[#6]-5)-[#6](=O)-c5ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-6-[#6]-[#6]-[#7](-[#6]-[#6]-6)-c6cccc(c6)\[#7]=[#6]-6/[#7]-[#6]-[#6]-[#6]-[#7]-6)-[#6](-[#8])=O)cc5)c(-[#6]-[#7](-[#6])-[#6])c4cc3-[#6]-n1c2=O |r| Show InChI InChI=1S/C56H63N11O12/c1-4-56(76)42-29-45-48-36(30-67(45)50(70)41(42)33-77-52(56)73)27-39-40(31-62(2)3)46(15-13-43(39)60-48)79-55(75)66-25-23-65(24-26-66)49(69)35-11-9-34(10-12-35)32-78-54(74)61-44(51(71)72)14-16-47(68)64-21-19-63(20-22-64)38-8-5-7-37(28-38)59-53-57-17-6-18-58-53/h5,7-13,15,27-29,44,76H,4,6,14,16-26,30-33H2,1-3H3,(H,61,74)(H,71,72)(H2,57,58,59)/t44-,56-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.97	n/a	n/a	n/a	n/a	n/a	n/a
sigma-tau Industrie Farmaceutiche Riunite SpA Curated by ChEMBL					Assay Description Displacement of [125I]echistatin from integrin alpha5beta3 after 3 hrs by gamma counter				Bioorg Med Chem Lett 22: 6509-12 (2012) Article DOI: 10.1016/j.bmcl.2012.07.061 BindingDB Entry DOI: 10.7270/Q2GM88DW
					More data for this Ligand-Target Pair
ITGAV/ITGB3 (Homo sapiens (Human))	BDBM50392278 (CHEMBL2153646) Show SMILES [#6]-[#6][C@@]1([#8])[#6](=O)-[#8]-[#6]-c2c1cc1-c3nc4ccc(-[#8]-[#6](=O)-[#7]-5-[#6]-[#6]-[#7](-[#6]-[#6]-5)-[#6](=O)-c5ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-6-[#6]-[#6]-[#7](-[#6]-[#6]-6)-c6cccc(c6)\[#7]=[#6]-6/[#7]-[#6]-[#6]-[#6]-[#7]-6)-[#6](-[#8])=O)cc5)c(-[#6]-[#7](-[#6])-[#6])c4cc3-[#6]-n1c2=O |r| Show InChI InChI=1S/C56H63N11O12/c1-4-56(76)42-29-45-48-36(30-67(45)50(70)41(42)33-77-52(56)73)27-39-40(31-62(2)3)46(15-13-43(39)60-48)79-55(75)66-25-23-65(24-26-66)49(69)35-11-9-34(10-12-35)32-78-54(74)61-44(51(71)72)14-16-47(68)64-21-19-63(20-22-64)38-8-5-7-37(28-38)59-53-57-17-6-18-58-53/h5,7-13,15,27-29,44,76H,4,6,14,16-26,30-33H2,1-3H3,(H,61,74)(H,71,72)(H2,57,58,59)/t44-,56-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	540	n/a	n/a	n/a	n/a	n/a	n/a
sigma-tau Industrie Farmaceutiche Riunite SpA Curated by ChEMBL					Assay Description Inhibition of vitronectin binding to human alphaVbeta3 integrin expressed in PC3 cells				Bioorg Med Chem Lett 22: 6509-12 (2012) Article DOI: 10.1016/j.bmcl.2012.07.061 BindingDB Entry DOI: 10.7270/Q2GM88DW
					More data for this Ligand-Target Pair
ITGAV/ITGB3 (Homo sapiens (Human))	BDBM50392278 (CHEMBL2153646) Show SMILES [#6]-[#6][C@@]1([#8])[#6](=O)-[#8]-[#6]-c2c1cc1-c3nc4ccc(-[#8]-[#6](=O)-[#7]-5-[#6]-[#6]-[#7](-[#6]-[#6]-5)-[#6](=O)-c5ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-6-[#6]-[#6]-[#7](-[#6]-[#6]-6)-c6cccc(c6)\[#7]=[#6]-6/[#7]-[#6]-[#6]-[#6]-[#7]-6)-[#6](-[#8])=O)cc5)c(-[#6]-[#7](-[#6])-[#6])c4cc3-[#6]-n1c2=O |r| Show InChI InChI=1S/C56H63N11O12/c1-4-56(76)42-29-45-48-36(30-67(45)50(70)41(42)33-77-52(56)73)27-39-40(31-62(2)3)46(15-13-43(39)60-48)79-55(75)66-25-23-65(24-26-66)49(69)35-11-9-34(10-12-35)32-78-54(74)61-44(51(71)72)14-16-47(68)64-21-19-63(20-22-64)38-8-5-7-37(28-38)59-53-57-17-6-18-58-53/h5,7-13,15,27-29,44,76H,4,6,14,16-26,30-33H2,1-3H3,(H,61,74)(H,71,72)(H2,57,58,59)/t44-,56-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
sigma-tau Industrie Farmaceutiche Riunite SpA Curated by ChEMBL					Assay Description Inhibition of vitronectin binding to human alphaVbeta3 integrin over expressed in A2780 cells				Bioorg Med Chem Lett 22: 6509-12 (2012) Article DOI: 10.1016/j.bmcl.2012.07.061 BindingDB Entry DOI: 10.7270/Q2GM88DW
					More data for this Ligand-Target Pair
ITGAV/ITGB5 (Homo sapiens (Human))	BDBM50392278 (CHEMBL2153646) Show SMILES [#6]-[#6][C@@]1([#8])[#6](=O)-[#8]-[#6]-c2c1cc1-c3nc4ccc(-[#8]-[#6](=O)-[#7]-5-[#6]-[#6]-[#7](-[#6]-[#6]-5)-[#6](=O)-c5ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-6-[#6]-[#6]-[#7](-[#6]-[#6]-6)-c6cccc(c6)\[#7]=[#6]-6/[#7]-[#6]-[#6]-[#6]-[#7]-6)-[#6](-[#8])=O)cc5)c(-[#6]-[#7](-[#6])-[#6])c4cc3-[#6]-n1c2=O |r| Show InChI InChI=1S/C56H63N11O12/c1-4-56(76)42-29-45-48-36(30-67(45)50(70)41(42)33-77-52(56)73)27-39-40(31-62(2)3)46(15-13-43(39)60-48)79-55(75)66-25-23-65(24-26-66)49(69)35-11-9-34(10-12-35)32-78-54(74)61-44(51(71)72)14-16-47(68)64-21-19-63(20-22-64)38-8-5-7-37(28-38)59-53-57-17-6-18-58-53/h5,7-13,15,27-29,44,76H,4,6,14,16-26,30-33H2,1-3H3,(H,61,74)(H,71,72)(H2,57,58,59)/t44-,56-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.730	n/a	n/a	n/a	n/a	n/a	n/a
sigma-tau Industrie Farmaceutiche Riunite SpA Curated by ChEMBL					Assay Description Displacement of [125I]echistatin from integrin alpha5beta5 after 3 hrs by gamma counter				Bioorg Med Chem Lett 22: 6509-12 (2012) Article DOI: 10.1016/j.bmcl.2012.07.061 BindingDB Entry DOI: 10.7270/Q2GM88DW
					More data for this Ligand-Target Pair