BDBM21139 (3S)-3-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]hexanamido]acetamido}-3-(1H-indol-3-yl)propanamido]hexanamido]-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propanoic acid::CCK-Opioid Peptide, 9::Tyr-D-Nle-Gly-Trp-Nle-Asp-Phe-NH2

SMILES: CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

InChI Key: InChIKey=YVOYRMXNVINXII-ULSNPNCNSA-N

Data: 4 KI  4 EC50

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 = 21139   

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
Delta-type opioid receptor (Homo sapiens (Human))	BDBM21139 ((3S)-3-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-...) Show SMILES CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O Show InChI InChI=1S/C47H61N9O10/c1-3-5-15-35(53-43(62)33(48)22-29-18-20-31(57)21-19-29)44(63)51-27-40(58)52-38(24-30-26-50-34-17-11-10-14-32(30)34)46(65)54-36(16-6-4-2)45(64)56-39(25-41(59)60)47(66)55-37(42(49)61)23-28-12-8-7-9-13-28/h7-14,17-21,26,33,35-39,50,57H,3-6,15-16,22-25,27,48H2,1-2H3,(H2,49,61)(H,51,63)(H,52,58)(H,53,62)(H,54,65)(H,55,66)(H,56,64)(H,59,60)/t33-,35+,36-,37-,38-,39-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.60	-11.7	n/a	n/a	4.5	n/a	n/a	7.4	25
University of Arizona at Tucson					Assay Description Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...				J Med Chem 49: 2868-75 (2006) Article DOI: 10.1021/jm050921q BindingDB Entry DOI: 10.7270/Q24Q7S99
					More data for this Ligand-Target Pair
Cholecystokinin receptor (Homo sapiens (Human))	BDBM21139 ((3S)-3-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-...) Show SMILES CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O Show InChI InChI=1S/C47H61N9O10/c1-3-5-15-35(53-43(62)33(48)22-29-18-20-31(57)21-19-29)44(63)51-27-40(58)52-38(24-30-26-50-34-17-11-10-14-32(30)34)46(65)54-36(16-6-4-2)45(64)56-39(25-41(59)60)47(66)55-37(42(49)61)23-28-12-8-7-9-13-28/h7-14,17-21,26,33,35-39,50,57H,3-6,15-16,22-25,27,48H2,1-2H3,(H2,49,61)(H,51,63)(H,52,58)(H,53,62)(H,54,65)(H,55,66)(H,56,64)(H,59,60)/t33-,35+,36-,37-,38-,39-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	9.60	n/a	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a
University of Arizona at Tucson					Assay Description Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...				J Med Chem 49: 2868-75 (2006) Article DOI: 10.1021/jm050921q BindingDB Entry DOI: 10.7270/Q24Q7S99
					More data for this Ligand-Target Pair
Cholecystokinin receptor (Homo sapiens (Human))	BDBM21139 ((3S)-3-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-...) Show SMILES CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O Show InChI InChI=1S/C47H61N9O10/c1-3-5-15-35(53-43(62)33(48)22-29-18-20-31(57)21-19-29)44(63)51-27-40(58)52-38(24-30-26-50-34-17-11-10-14-32(30)34)46(65)54-36(16-6-4-2)45(64)56-39(25-41(59)60)47(66)55-37(42(49)61)23-28-12-8-7-9-13-28/h7-14,17-21,26,33,35-39,50,57H,3-6,15-16,22-25,27,48H2,1-2H3,(H2,49,61)(H,51,63)(H,52,58)(H,53,62)(H,54,65)(H,55,66)(H,56,64)(H,59,60)/t33-,35+,36-,37-,38-,39-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	15	n/a	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a
University of Arizona at Tucson					Assay Description Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...				J Med Chem 49: 2868-75 (2006) Article DOI: 10.1021/jm050921q BindingDB Entry DOI: 10.7270/Q24Q7S99
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM21139 ((3S)-3-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-...) Show SMILES CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O Show InChI InChI=1S/C47H61N9O10/c1-3-5-15-35(53-43(62)33(48)22-29-18-20-31(57)21-19-29)44(63)51-27-40(58)52-38(24-30-26-50-34-17-11-10-14-32(30)34)46(65)54-36(16-6-4-2)45(64)56-39(25-41(59)60)47(66)55-37(42(49)61)23-28-12-8-7-9-13-28/h7-14,17-21,26,33,35-39,50,57H,3-6,15-16,22-25,27,48H2,1-2H3,(H2,49,61)(H,51,63)(H,52,58)(H,53,62)(H,54,65)(H,55,66)(H,56,64)(H,59,60)/t33-,35+,36-,37-,38-,39-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	26	-10.3	n/a	n/a	0.460	n/a	n/a	7.4	25
University of Arizona at Tucson					Assay Description Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...				J Med Chem 49: 2868-75 (2006) Article DOI: 10.1021/jm050921q BindingDB Entry DOI: 10.7270/Q24Q7S99
					More data for this Ligand-Target Pair