BDBM50511255 CHEMBL4463414

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=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=KMHDVSRYNVXPOH-KMTFMGQQSA-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 = 50511255   

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))	BDBM50511255 (CHEMBL4463414) 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=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/C62H72N8O10S2/c1-59(2)44-33-40(81(74,75)76)20-23-47(44)68(5)50(59)13-8-6-9-14-51-60(3,4)45-34-41(82(77,78)79)21-24-48(45)70(51)29-11-7-10-15-53(72)64-27-12-28-65-58(63)66-39-19-22-46-42(32-39)43-35-62(73)52-31-38-18-25-49(71)56-54(38)61(62,57(80-56)55(43)67-46)26-30-69(52)36-37-16-17-37/h6,8-9,13-14,18-25,32-34,37,52,57,67,73H,7,10-12,15-17,26-31,35-36H2,1-5H3,(H6-,63,64,65,66,71,72,74,75,76,77,78,79)/t52-,57+,61+,62-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.40	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))	BDBM50511255 (CHEMBL4463414) 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=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/C62H72N8O10S2/c1-59(2)44-33-40(81(74,75)76)20-23-47(44)68(5)50(59)13-8-6-9-14-51-60(3,4)45-34-41(82(77,78)79)21-24-48(45)70(51)29-11-7-10-15-53(72)64-27-12-28-65-58(63)66-39-19-22-46-42(32-39)43-35-62(73)52-31-38-18-25-49(71)56-54(38)61(62,57(80-56)55(43)67-46)26-30-69(52)36-37-16-17-37/h6,8-9,13-14,18-25,32-34,37,52,57,67,73H,7,10-12,15-17,26-31,35-36H2,1-5H3,(H6-,63,64,65,66,71,72,74,75,76,77,78,79)/t52-,57+,61+,62-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	39	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))	BDBM50511255 (CHEMBL4463414) 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=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/C62H72N8O10S2/c1-59(2)44-33-40(81(74,75)76)20-23-47(44)68(5)50(59)13-8-6-9-14-51-60(3,4)45-34-41(82(77,78)79)21-24-48(45)70(51)29-11-7-10-15-53(72)64-27-12-28-65-58(63)66-39-19-22-46-42(32-39)43-35-62(73)52-31-38-18-25-49(71)56-54(38)61(62,57(80-56)55(43)67-46)26-30-69(52)36-37-16-17-37/h6,8-9,13-14,18-25,32-34,37,52,57,67,73H,7,10-12,15-17,26-31,35-36H2,1-5H3,(H6-,63,64,65,66,71,72,74,75,76,77,78,79)/t52-,57+,61+,62-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	40	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))	BDBM50511255 (CHEMBL4463414) 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=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/C62H72N8O10S2/c1-59(2)44-33-40(81(74,75)76)20-23-47(44)68(5)50(59)13-8-6-9-14-51-60(3,4)45-34-41(82(77,78)79)21-24-48(45)70(51)29-11-7-10-15-53(72)64-27-12-28-65-58(63)66-39-19-22-46-42(32-39)43-35-62(73)52-31-38-18-25-49(71)56-54(38)61(62,57(80-56)55(43)67-46)26-30-69(52)36-37-16-17-37/h6,8-9,13-14,18-25,32-34,37,52,57,67,73H,7,10-12,15-17,26-31,35-36H2,1-5H3,(H6-,63,64,65,66,71,72,74,75,76,77,78,79)/t52-,57+,61+,62-/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	9.5	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