BDBM50530110 CHEMBL4575627

SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O

InChI Key: InChIKey=ZDSIXCUNSXFSMQ-LBCAYJJCSA-N

Data: 12 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 12 hits for monomerid = 50530110   

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))	BDBM50530110 (CHEMBL4575627) Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O |r| Show InChI InChI=1S/C43H64N12O11/c1-23(2)19-28-38(62)48-24(3)36(60)53-30(20-26-11-6-5-7-12-26)41(65)55-18-10-15-32(55)42(66)54-17-9-14-31(54)40(64)49-25(4)35(59)51-27(13-8-16-46-43(44)45)37(61)47-22-33(56)50-29(21-34(57)58)39(63)52-28/h5-7,11-12,23-25,27-32H,8-10,13-22H2,1-4H3,(H,47,61)(H,48,62)(H,49,64)(H,50,56)(H,51,59)(H,52,63)(H,53,60)(H,57,58)(H4,44,45,46)/t24-,25-,27-,28-,29-,30-,31-,32+/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	104	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universit£t M£nchen Curated by ChEMBL					Assay Description Inhibition of human vitronectin binding to human integrin alphavbeta3 receptor after 1 hr by solid-phase binding assay				J Med Chem 62: 2024-2037 (2019) Article DOI: 10.1021/acs.jmedchem.8b01588
					More data for this Ligand-Target Pair
ITGAV/ITGB6 (Homo sapiens (Human))	BDBM50530110 (CHEMBL4575627) Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O |r| Show InChI InChI=1S/C43H64N12O11/c1-23(2)19-28-38(62)48-24(3)36(60)53-30(20-26-11-6-5-7-12-26)41(65)55-18-10-15-32(55)42(66)54-17-9-14-31(54)40(64)49-25(4)35(59)51-27(13-8-16-46-43(44)45)37(61)47-22-33(56)50-29(21-34(57)58)39(63)52-28/h5-7,11-12,23-25,27-32H,8-10,13-22H2,1-4H3,(H,47,61)(H,48,62)(H,49,64)(H,50,56)(H,51,59)(H,52,63)(H,53,60)(H,57,58)(H4,44,45,46)/t24-,25-,27-,28-,29-,30-,31-,32+/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.670	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universit£t M£nchen Curated by ChEMBL					Assay Description Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay				J Med Chem 62: 2024-2037 (2019) Article DOI: 10.1021/acs.jmedchem.8b01588
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50530110 (CHEMBL4575627) Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O |r| Show InChI InChI=1S/C43H64N12O11/c1-23(2)19-28-38(62)48-24(3)36(60)53-30(20-26-11-6-5-7-12-26)41(65)55-18-10-15-32(55)42(66)54-17-9-14-31(54)40(64)49-25(4)35(59)51-27(13-8-16-46-43(44)45)37(61)47-22-33(56)50-29(21-34(57)58)39(63)52-28/h5-7,11-12,23-25,27-32H,8-10,13-22H2,1-4H3,(H,47,61)(H,48,62)(H,49,64)(H,50,56)(H,51,59)(H,52,63)(H,53,60)(H,57,58)(H4,44,45,46)/t24-,25-,27-,28-,29-,30-,31-,32+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universit£t M£nchen Curated by ChEMBL					Assay Description Inhibition of human fibrinogen binding to human platelet integrin alpha2b-beta3 receptor after 1 hr by solid-phase binding assay				J Med Chem 62: 2024-2037 (2019) Article DOI: 10.1021/acs.jmedchem.8b01588
					More data for this Ligand-Target Pair
ITGAV/ITGB3 (Homo sapiens (Human))	BDBM50530110 (CHEMBL4575627) Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O |r| Show InChI InChI=1S/C43H64N12O11/c1-23(2)19-28-38(62)48-24(3)36(60)53-30(20-26-11-6-5-7-12-26)41(65)55-18-10-15-32(55)42(66)54-17-9-14-31(54)40(64)49-25(4)35(59)51-27(13-8-16-46-43(44)45)37(61)47-22-33(56)50-29(21-34(57)58)39(63)52-28/h5-7,11-12,23-25,27-32H,8-10,13-22H2,1-4H3,(H,47,61)(H,48,62)(H,49,64)(H,50,56)(H,51,59)(H,52,63)(H,53,60)(H,57,58)(H4,44,45,46)/t24-,25-,27-,28-,29-,30-,31-,32+/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	104	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universit£t M£nchen Curated by ChEMBL					Assay Description Inhibition of human vitronectin binding to human integrin alphavbeta3 receptor after 1 hr by solid-phase binding assay				J Med Chem 62: 2024-2037 (2019) Article DOI: 10.1021/acs.jmedchem.8b01588
					More data for this Ligand-Target Pair
ITGAV/ITGB5 (Homo sapiens (Human))	BDBM50530110 (CHEMBL4575627) Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O |r| Show InChI InChI=1S/C43H64N12O11/c1-23(2)19-28-38(62)48-24(3)36(60)53-30(20-26-11-6-5-7-12-26)41(65)55-18-10-15-32(55)42(66)54-17-9-14-31(54)40(64)49-25(4)35(59)51-27(13-8-16-46-43(44)45)37(61)47-22-33(56)50-29(21-34(57)58)39(63)52-28/h5-7,11-12,23-25,27-32H,8-10,13-22H2,1-4H3,(H,47,61)(H,48,62)(H,49,64)(H,50,56)(H,51,59)(H,52,63)(H,53,60)(H,57,58)(H4,44,45,46)/t24-,25-,27-,28-,29-,30-,31-,32+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universit£t M£nchen Curated by ChEMBL					Assay Description Inhibition of human vitronectin binding to human integrin alphavbeta5 receptor after 1 hr by solid-phase binding assay				J Med Chem 62: 2024-2037 (2019) Article DOI: 10.1021/acs.jmedchem.8b01588
					More data for this Ligand-Target Pair
ITGAV/ITGB8 (Homo sapiens (Human))	BDBM50530110 (CHEMBL4575627) Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O |r| Show InChI InChI=1S/C43H64N12O11/c1-23(2)19-28-38(62)48-24(3)36(60)53-30(20-26-11-6-5-7-12-26)41(65)55-18-10-15-32(55)42(66)54-17-9-14-31(54)40(64)49-25(4)35(59)51-27(13-8-16-46-43(44)45)37(61)47-22-33(56)50-29(21-34(57)58)39(63)52-28/h5-7,11-12,23-25,27-32H,8-10,13-22H2,1-4H3,(H,47,61)(H,48,62)(H,49,64)(H,50,56)(H,51,59)(H,52,63)(H,53,60)(H,57,58)(H4,44,45,46)/t24-,25-,27-,28-,29-,30-,31-,32+/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universit£t M£nchen Curated by ChEMBL					Assay Description Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay				J Med Chem 62: 2024-2037 (2019) Article DOI: 10.1021/acs.jmedchem.8b01588
					More data for this Ligand-Target Pair
ITGAV/ITGB8 (Homo sapiens (Human))	BDBM50530110 (CHEMBL4575627) Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O |r| Show InChI InChI=1S/C43H64N12O11/c1-23(2)19-28-38(62)48-24(3)36(60)53-30(20-26-11-6-5-7-12-26)41(65)55-18-10-15-32(55)42(66)54-17-9-14-31(54)40(64)49-25(4)35(59)51-27(13-8-16-46-43(44)45)37(61)47-22-33(56)50-29(21-34(57)58)39(63)52-28/h5-7,11-12,23-25,27-32H,8-10,13-22H2,1-4H3,(H,47,61)(H,48,62)(H,49,64)(H,50,56)(H,51,59)(H,52,63)(H,53,60)(H,57,58)(H4,44,45,46)/t24-,25-,27-,28-,29-,30-,31-,32+/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universit£t M£nchen Curated by ChEMBL					Assay Description Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay				J Med Chem 62: 2024-2037 (2019) Article DOI: 10.1021/acs.jmedchem.8b01588
					More data for this Ligand-Target Pair
ITGAV/ITGB6 (Homo sapiens (Human))	BDBM50530110 (CHEMBL4575627) Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O |r| Show InChI InChI=1S/C43H64N12O11/c1-23(2)19-28-38(62)48-24(3)36(60)53-30(20-26-11-6-5-7-12-26)41(65)55-18-10-15-32(55)42(66)54-17-9-14-31(54)40(64)49-25(4)35(59)51-27(13-8-16-46-43(44)45)37(61)47-22-33(56)50-29(21-34(57)58)39(63)52-28/h5-7,11-12,23-25,27-32H,8-10,13-22H2,1-4H3,(H,47,61)(H,48,62)(H,49,64)(H,50,56)(H,51,59)(H,52,63)(H,53,60)(H,57,58)(H4,44,45,46)/t24-,25-,27-,28-,29-,30-,31-,32+/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.670	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universit£t M£nchen Curated by ChEMBL					Assay Description Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay				J Med Chem 62: 2024-2037 (2019) Article DOI: 10.1021/acs.jmedchem.8b01588
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50530110 (CHEMBL4575627) Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O |r| Show InChI InChI=1S/C43H64N12O11/c1-23(2)19-28-38(62)48-24(3)36(60)53-30(20-26-11-6-5-7-12-26)41(65)55-18-10-15-32(55)42(66)54-17-9-14-31(54)40(64)49-25(4)35(59)51-27(13-8-16-46-43(44)45)37(61)47-22-33(56)50-29(21-34(57)58)39(63)52-28/h5-7,11-12,23-25,27-32H,8-10,13-22H2,1-4H3,(H,47,61)(H,48,62)(H,49,64)(H,50,56)(H,51,59)(H,52,63)(H,53,60)(H,57,58)(H4,44,45,46)/t24-,25-,27-,28-,29-,30-,31-,32+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universit£t M£nchen Curated by ChEMBL					Assay Description Inhibition of human fibrinogen binding to human platelet integrin alpha2b-beta3 receptor after 1 hr by solid-phase binding assay				J Med Chem 62: 2024-2037 (2019) Article DOI: 10.1021/acs.jmedchem.8b01588
					More data for this Ligand-Target Pair
ITGAV/ITGB5 (Homo sapiens (Human))	BDBM50530110 (CHEMBL4575627) Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O |r| Show InChI InChI=1S/C43H64N12O11/c1-23(2)19-28-38(62)48-24(3)36(60)53-30(20-26-11-6-5-7-12-26)41(65)55-18-10-15-32(55)42(66)54-17-9-14-31(54)40(64)49-25(4)35(59)51-27(13-8-16-46-43(44)45)37(61)47-22-33(56)50-29(21-34(57)58)39(63)52-28/h5-7,11-12,23-25,27-32H,8-10,13-22H2,1-4H3,(H,47,61)(H,48,62)(H,49,64)(H,50,56)(H,51,59)(H,52,63)(H,53,60)(H,57,58)(H4,44,45,46)/t24-,25-,27-,28-,29-,30-,31-,32+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universit£t M£nchen Curated by ChEMBL					Assay Description Inhibition of human vitronectin binding to human integrin alphavbeta5 receptor after 1 hr by solid-phase binding assay				J Med Chem 62: 2024-2037 (2019) Article DOI: 10.1021/acs.jmedchem.8b01588
					More data for this Ligand-Target Pair
ITGA5/ITGB1 (Homo sapiens (Human))	BDBM50530110 (CHEMBL4575627) Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O |r| Show InChI InChI=1S/C43H64N12O11/c1-23(2)19-28-38(62)48-24(3)36(60)53-30(20-26-11-6-5-7-12-26)41(65)55-18-10-15-32(55)42(66)54-17-9-14-31(54)40(64)49-25(4)35(59)51-27(13-8-16-46-43(44)45)37(61)47-22-33(56)50-29(21-34(57)58)39(63)52-28/h5-7,11-12,23-25,27-32H,8-10,13-22H2,1-4H3,(H,47,61)(H,48,62)(H,49,64)(H,50,56)(H,51,59)(H,52,63)(H,53,60)(H,57,58)(H4,44,45,46)/t24-,25-,27-,28-,29-,30-,31-,32+/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	38	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universit£t M£nchen Curated by ChEMBL					Assay Description Inhibition of human fibronectin binding to human integrin alpha5beta1 receptor after 1 hr by solid-phase binding assay				J Med Chem 62: 2024-2037 (2019) Article DOI: 10.1021/acs.jmedchem.8b01588
					More data for this Ligand-Target Pair
ITGA5/ITGB1 (Homo sapiens (Human))	BDBM50530110 (CHEMBL4575627) Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O |r| Show InChI InChI=1S/C43H64N12O11/c1-23(2)19-28-38(62)48-24(3)36(60)53-30(20-26-11-6-5-7-12-26)41(65)55-18-10-15-32(55)42(66)54-17-9-14-31(54)40(64)49-25(4)35(59)51-27(13-8-16-46-43(44)45)37(61)47-22-33(56)50-29(21-34(57)58)39(63)52-28/h5-7,11-12,23-25,27-32H,8-10,13-22H2,1-4H3,(H,47,61)(H,48,62)(H,49,64)(H,50,56)(H,51,59)(H,52,63)(H,53,60)(H,57,58)(H4,44,45,46)/t24-,25-,27-,28-,29-,30-,31-,32+/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	38	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universit£t M£nchen Curated by ChEMBL					Assay Description Inhibition of human fibronectin binding to human integrin alpha5beta1 receptor after 1 hr by solid-phase binding assay				J Med Chem 62: 2024-2037 (2019) Article DOI: 10.1021/acs.jmedchem.8b01588
					More data for this Ligand-Target Pair