BDBM50530106 CHEMBL4531123

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](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O

InChI Key: InChIKey=AGSIQECJWFDEAR-NGUNKWLVSA-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 = 50530106   

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/ITGB6 (Homo sapiens (Human))	BDBM50530106 (CHEMBL4531123) 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](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O |r| Show InChI InChI=1S/C43H71N13O12/c1-21(2)17-27-38(64)49-23(5)34(60)48-24(6)36(62)54-29(18-22(3)4)41(67)56-16-10-13-31(56)42(68)55-15-9-12-30(55)40(66)50-25(7)35(61)52-26(11-8-14-46-43(44)45)37(63)47-20-32(57)51-28(19-33(58)59)39(65)53-27/h21-31H,8-20H2,1-7H3,(H,47,63)(H,48,60)(H,49,64)(H,50,66)(H,51,57)(H,52,61)(H,53,65)(H,54,62)(H,58,59)(H4,44,45,46)/t23-,24-,25-,26-,27-,28-,29-,30-,31+/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.30	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
ITGAV/ITGB8 (Homo sapiens (Human))	BDBM50530106 (CHEMBL4531123) 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](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O |r| Show InChI InChI=1S/C43H71N13O12/c1-21(2)17-27-38(64)49-23(5)34(60)48-24(6)36(62)54-29(18-22(3)4)41(67)56-16-10-13-31(56)42(68)55-15-9-12-30(55)40(66)50-25(7)35(61)52-26(11-8-14-46-43(44)45)37(63)47-20-32(57)51-28(19-33(58)59)39(65)53-27/h21-31H,8-20H2,1-7H3,(H,47,63)(H,48,60)(H,49,64)(H,50,66)(H,51,57)(H,52,61)(H,53,65)(H,54,62)(H,58,59)(H4,44,45,46)/t23-,24-,25-,26-,27-,28-,29-,30-,31+/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	89	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))	BDBM50530106 (CHEMBL4531123) 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](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O |r| Show InChI InChI=1S/C43H71N13O12/c1-21(2)17-27-38(64)49-23(5)34(60)48-24(6)36(62)54-29(18-22(3)4)41(67)56-16-10-13-31(56)42(68)55-15-9-12-30(55)40(66)50-25(7)35(61)52-26(11-8-14-46-43(44)45)37(63)47-20-32(57)51-28(19-33(58)59)39(65)53-27/h21-31H,8-20H2,1-7H3,(H,47,63)(H,48,60)(H,49,64)(H,50,66)(H,51,57)(H,52,61)(H,53,65)(H,54,62)(H,58,59)(H4,44,45,46)/t23-,24-,25-,26-,27-,28-,29-,30-,31+/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.30	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
ITGAV/ITGB8 (Homo sapiens (Human))	BDBM50530106 (CHEMBL4531123) 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](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O |r| Show InChI InChI=1S/C43H71N13O12/c1-21(2)17-27-38(64)49-23(5)34(60)48-24(6)36(62)54-29(18-22(3)4)41(67)56-16-10-13-31(56)42(68)55-15-9-12-30(55)40(66)50-25(7)35(61)52-26(11-8-14-46-43(44)45)37(63)47-20-32(57)51-28(19-33(58)59)39(65)53-27/h21-31H,8-20H2,1-7H3,(H,47,63)(H,48,60)(H,49,64)(H,50,66)(H,51,57)(H,52,61)(H,53,65)(H,54,62)(H,58,59)(H4,44,45,46)/t23-,24-,25-,26-,27-,28-,29-,30-,31+/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	89	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