BDBM50511259 CHEMBL4459592

SMILES: [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)Cc1c2[nH]c2ccc(NC(=N)NCCCNC(=O)CCCCC[N+]4=C(\C=C\C=C5\N(C)c6ccc(cc6C5(C)C)S(O)(=O)=O)C(C)(C)c5cc(ccc45)S([O-])(=O)=O)cc12)ccc3O

InChI Key: InChIKey=IBUUEIOFVTVLRF-PRFIPCBLSA-N

Data: 3 KI  1 Kd

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 = 50511259   

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
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50511259 (CHEMBL4459592) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)Cc1c2[nH]c2ccc(NC(=N)NCCCNC(=O)CCCCC[N+]4=C(\C=C\C=C5\N(C)c6ccc(cc6C5(C)C)S(O)(=O)=O)C(C)(C)c5cc(ccc45)S([O-])(=O)=O)cc12)ccc3O |r,c:47,THB:10:9:17:4.5.6| Show InChI InChI=1S/C60H70N8O10S2/c1-57(2)42-31-38(79(72,73)74)18-21-45(42)66(5)48(57)11-9-12-49-58(3,4)43-32-39(80(75,76)77)19-22-46(43)68(49)27-8-6-7-13-51(70)62-25-10-26-63-56(61)64-37-17-20-44-40(30-37)41-33-60(71)50-29-36-16-23-47(69)54-52(36)59(60,55(78-54)53(41)65-44)24-28-67(50)34-35-14-15-35/h9,11-12,16-23,30-32,35,50,55,65,71H,6-8,10,13-15,24-29,33-34H2,1-5H3,(H6-,61,62,63,64,69,70,72,73,74,75,76,77)/t50-,55+,59+,60-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Displacement of [3H]-diprenorphine from recombinant human KOR transiently expressed in HEK293 cell membranes measured after 60 mins				J Med Chem 63: 3596-3609 (2020) Article DOI: 10.1021/acs.jmedchem.9b02011
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50511259 (CHEMBL4459592) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)Cc1c2[nH]c2ccc(NC(=N)NCCCNC(=O)CCCCC[N+]4=C(\C=C\C=C5\N(C)c6ccc(cc6C5(C)C)S(O)(=O)=O)C(C)(C)c5cc(ccc45)S([O-])(=O)=O)cc12)ccc3O |r,c:47,THB:10:9:17:4.5.6| Show InChI InChI=1S/C60H70N8O10S2/c1-57(2)42-31-38(79(72,73)74)18-21-45(42)66(5)48(57)11-9-12-49-58(3,4)43-32-39(80(75,76)77)19-22-46(43)68(49)27-8-6-7-13-51(70)62-25-10-26-63-56(61)64-37-17-20-44-40(30-37)41-33-60(71)50-29-36-16-23-47(69)54-52(36)59(60,55(78-54)53(41)65-44)24-28-67(50)34-35-14-15-35/h9,11-12,16-23,30-32,35,50,55,65,71H,6-8,10,13-15,24-29,33-34H2,1-5H3,(H6-,61,62,63,64,69,70,72,73,74,75,76,77)/t50-,55+,59+,60-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	31	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Displacement of [3H]-diprenorphine from recombinant human DOR transiently expressed in HEK293 cell membranes measured after 60 mins				J Med Chem 63: 3596-3609 (2020) Article DOI: 10.1021/acs.jmedchem.9b02011
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50511259 (CHEMBL4459592) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)Cc1c2[nH]c2ccc(NC(=N)NCCCNC(=O)CCCCC[N+]4=C(\C=C\C=C5\N(C)c6ccc(cc6C5(C)C)S(O)(=O)=O)C(C)(C)c5cc(ccc45)S([O-])(=O)=O)cc12)ccc3O |r,c:47,THB:10:9:17:4.5.6| Show InChI InChI=1S/C60H70N8O10S2/c1-57(2)42-31-38(79(72,73)74)18-21-45(42)66(5)48(57)11-9-12-49-58(3,4)43-32-39(80(75,76)77)19-22-46(43)68(49)27-8-6-7-13-51(70)62-25-10-26-63-56(61)64-37-17-20-44-40(30-37)41-33-60(71)50-29-36-16-23-47(69)54-52(36)59(60,55(78-54)53(41)65-44)24-28-67(50)34-35-14-15-35/h9,11-12,16-23,30-32,35,50,55,65,71H,6-8,10,13-15,24-29,33-34H2,1-5H3,(H6-,61,62,63,64,69,70,72,73,74,75,76,77)/t50-,55+,59+,60-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	380	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Displacement of [3H]-diprenorphine from recombinant human MOR transiently expressed in HEK293 cell membranes measured after 60 mins				J Med Chem 63: 3596-3609 (2020) Article DOI: 10.1021/acs.jmedchem.9b02011
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50511259 (CHEMBL4459592) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)Cc1c2[nH]c2ccc(NC(=N)NCCCNC(=O)CCCCC[N+]4=C(\C=C\C=C5\N(C)c6ccc(cc6C5(C)C)S(O)(=O)=O)C(C)(C)c5cc(ccc45)S([O-])(=O)=O)cc12)ccc3O |r,c:47,THB:10:9:17:4.5.6| Show InChI InChI=1S/C60H70N8O10S2/c1-57(2)42-31-38(79(72,73)74)18-21-45(42)66(5)48(57)11-9-12-49-58(3,4)43-32-39(80(75,76)77)19-22-46(43)68(49)27-8-6-7-13-51(70)62-25-10-26-63-56(61)64-37-17-20-44-40(30-37)41-33-60(71)50-29-36-16-23-47(69)54-52(36)59(60,55(78-54)53(41)65-44)24-28-67(50)34-35-14-15-35/h9,11-12,16-23,30-32,35,50,55,65,71H,6-8,10,13-15,24-29,33-34H2,1-5H3,(H6-,61,62,63,64,69,70,72,73,74,75,76,77)/t50-,55+,59+,60-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Binding affinity to recombinant human KOR transiently expressed in CHOK1 cells measured after 20 mins by TIRF microscopic analysis				J Med Chem 63: 3596-3609 (2020) Article DOI: 10.1021/acs.jmedchem.9b02011
					More data for this Ligand-Target Pair