BDBM50108957 CHEMBL3597073

SMILES: CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O

InChI Key: InChIKey=VPCCXCZBVZCUMN-OCMMLLIDSA-N

Data: 3 KI

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 3 hits for monomerid = 50108957   

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
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50108957 (CHEMBL3597073) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O |r| Show InChI InChI=1S/C86H138N20O26/c1-44(2)34-56(71(91)117)98-80(126)60(43-131-84-70(116)69(115)68(114)63(42-107)132-84)102-76(122)54(23-16-18-32-88)97-78(124)57(35-45(3)4)99-73(119)48(8)95-75(121)53(22-15-17-31-87)96-77(123)55(29-30-67(112)113)103-85(130)86(9,10)104-81(127)58(36-46(5)6)100-79(125)59(39-64(90)109)101-83(129)61-24-19-33-106(61)66(111)41-93-82(128)62(38-49-20-13-12-14-21-49)105(11)65(110)40-92-72(118)47(7)94-74(120)52(89)37-50-25-27-51(108)28-26-50/h12-14,20-21,25-28,44-48,52-63,68-70,84,107-108,114-116H,15-19,22-24,29-43,87-89H2,1-11H3,(H2,90,109)(H2,91,117)(H,92,118)(H,93,128)(H,94,120)(H,95,121)(H,96,123)(H,97,124)(H,98,126)(H,99,119)(H,100,125)(H,101,129)(H,102,122)(H,103,130)(H,104,127)(H,112,113)/t47-,48+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63-,68-,69+,70-,84-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	3.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Arizona Curated by ChEMBL					Assay Description Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis				J Med Chem 58: 5728-41 (2015) BindingDB Entry DOI: 10.7270/Q2KH0Q33
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50108957 (CHEMBL3597073) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O |r| Show InChI InChI=1S/C86H138N20O26/c1-44(2)34-56(71(91)117)98-80(126)60(43-131-84-70(116)69(115)68(114)63(42-107)132-84)102-76(122)54(23-16-18-32-88)97-78(124)57(35-45(3)4)99-73(119)48(8)95-75(121)53(22-15-17-31-87)96-77(123)55(29-30-67(112)113)103-85(130)86(9,10)104-81(127)58(36-46(5)6)100-79(125)59(39-64(90)109)101-83(129)61-24-19-33-106(61)66(111)41-93-82(128)62(38-49-20-13-12-14-21-49)105(11)65(110)40-92-72(118)47(7)94-74(120)52(89)37-50-25-27-51(108)28-26-50/h12-14,20-21,25-28,44-48,52-63,68-70,84,107-108,114-116H,15-19,22-24,29-43,87-89H2,1-11H3,(H2,90,109)(H2,91,117)(H,92,118)(H,93,128)(H,94,120)(H,95,121)(H,96,123)(H,97,124)(H,98,126)(H,99,119)(H,100,125)(H,101,129)(H,102,122)(H,103,130)(H,104,127)(H,112,113)/t47-,48+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63-,68-,69+,70-,84-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	45	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Arizona Curated by ChEMBL					Assay Description Displacement of [3H]-U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis				J Med Chem 58: 5728-41 (2015) BindingDB Entry DOI: 10.7270/Q2KH0Q33
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50108957 (CHEMBL3597073) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O |r| Show InChI InChI=1S/C86H138N20O26/c1-44(2)34-56(71(91)117)98-80(126)60(43-131-84-70(116)69(115)68(114)63(42-107)132-84)102-76(122)54(23-16-18-32-88)97-78(124)57(35-45(3)4)99-73(119)48(8)95-75(121)53(22-15-17-31-87)96-77(123)55(29-30-67(112)113)103-85(130)86(9,10)104-81(127)58(36-46(5)6)100-79(125)59(39-64(90)109)101-83(129)61-24-19-33-106(61)66(111)41-93-82(128)62(38-49-20-13-12-14-21-49)105(11)65(110)40-92-72(118)47(7)94-74(120)52(89)37-50-25-27-51(108)28-26-50/h12-14,20-21,25-28,44-48,52-63,68-70,84,107-108,114-116H,15-19,22-24,29-43,87-89H2,1-11H3,(H2,90,109)(H2,91,117)(H,92,118)(H,93,128)(H,94,120)(H,95,121)(H,96,123)(H,97,124)(H,98,126)(H,99,119)(H,100,125)(H,101,129)(H,102,122)(H,103,130)(H,104,127)(H,112,113)/t47-,48+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63-,68-,69+,70-,84-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	840	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Arizona Curated by ChEMBL					Assay Description Displacement of [3H]-naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting analysis				J Med Chem 58: 5728-41 (2015) BindingDB Entry DOI: 10.7270/Q2KH0Q33
					More data for this Ligand-Target Pair