BDBM50108974 CHEMBL3597077

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](CCCCN)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=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=AGZIMMOFVHXDJW-MMCCDKILSA-N

Data: 2 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 2 hits for monomerid = 50108974   

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))	BDBM50108974 (CHEMBL3597077) 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](CCCCN)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=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/C84H139N21O24/c1-44(2)33-56(70(90)115)99-79(124)60(43-128-82-69(114)68(113)67(112)62(42-106)129-82)102-75(120)54(24-16-19-31-86)98-77(122)57(34-45(3)4)100-72(117)48(8)95-74(119)53(23-15-18-30-85)97-76(121)55(25-17-20-32-87)103-83(127)84(9,10)104-80(125)58(35-46(5)6)101-78(123)59(38-63(89)108)96-65(110)40-91-64(109)39-92-81(126)61(37-49-21-13-12-14-22-49)105(11)66(111)41-93-71(116)47(7)94-73(118)52(88)36-50-26-28-51(107)29-27-50/h12-14,21-22,26-29,44-48,52-62,67-69,82,106-107,112-114H,15-20,23-25,30-43,85-88H2,1-11H3,(H2,89,108)(H2,90,115)(H,91,109)(H,92,126)(H,93,116)(H,94,118)(H,95,119)(H,96,110)(H,97,121)(H,98,122)(H,99,124)(H,100,117)(H,101,123)(H,102,120)(H,103,127)(H,104,125)/t47-,48+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62-,67-,68+,69-,82-/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	21	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))	BDBM50108974 (CHEMBL3597077) 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](CCCCN)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=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/C84H139N21O24/c1-44(2)33-56(70(90)115)99-79(124)60(43-128-82-69(114)68(113)67(112)62(42-106)129-82)102-75(120)54(24-16-19-31-86)98-77(122)57(34-45(3)4)100-72(117)48(8)95-74(119)53(23-15-18-30-85)97-76(121)55(25-17-20-32-87)103-83(127)84(9,10)104-80(125)58(35-46(5)6)101-78(123)59(38-63(89)108)96-65(110)40-91-64(109)39-92-81(126)61(37-49-21-13-12-14-22-49)105(11)66(111)41-93-71(116)47(7)94-73(118)52(88)36-50-26-28-51(107)29-27-50/h12-14,21-22,26-29,44-48,52-62,67-69,82,106-107,112-114H,15-20,23-25,30-43,85-88H2,1-11H3,(H2,89,108)(H2,90,115)(H,91,109)(H,92,126)(H,93,116)(H,94,118)(H,95,119)(H,96,110)(H,97,121)(H,98,122)(H,99,124)(H,100,117)(H,101,123)(H,102,120)(H,103,127)(H,104,125)/t47-,48+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62-,67-,68+,69-,82-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	430	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