BDBM50021987 CHEMBL3299002

SMILES: [H][C@@]12CCC[C@H](N3CCCC3)[C@@]1([H])N(CCN2Cc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1

InChI Key: InChIKey=JSWMYIDCXMVIHJ-ZWEKWIFMSA-N

Data: 5 KI  2 IC50  2 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 9 hits for monomerid = 50021987   

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 (Cavia porcellus (domestic guinea pig))	BDBM50021987 (CHEMBL3299002) Show SMILES [H][C@@]12CCC[C@H](N3CCCC3)[C@@]1([H])N(CCN2Cc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C27H33Cl2N3O/c28-22-12-11-21(17-23(22)29)18-26(33)32-16-15-31(19-20-7-2-1-3-8-20)25-10-6-9-24(27(25)32)30-13-4-5-14-30/h1-3,7-8,11-12,17,24-25,27H,4-6,9-10,13-16,18-19H2/t24-,25+,27+/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster Curated by ChEMBL					Assay Description Displacement of [3H]U-69593 from kappa-opoid receptor in guinea pig brain membrane				Bioorg Med Chem 22: 3316-24 (2014) Article DOI: 10.1016/j.bmc.2014.04.054 BindingDB Entry DOI: 10.7270/Q2DR2X2R
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50021987 (CHEMBL3299002) Show SMILES [H][C@@]12CCC[C@H](N3CCCC3)[C@@]1([H])N(CCN2Cc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C27H33Cl2N3O/c28-22-12-11-21(17-23(22)29)18-26(33)32-16-15-31(19-20-7-2-1-3-8-20)25-10-6-9-24(27(25)32)30-13-4-5-14-30/h1-3,7-8,11-12,17,24-25,27H,4-6,9-10,13-16,18-19H2/t24-,25+,27+/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Westf£lische Wilhelms-Universit£t M£nster Curated by ChEMBL					Assay Description Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis				J Med Chem 57: 6845-60 (2014) Article DOI: 10.1021/jm500940q BindingDB Entry DOI: 10.7270/Q2G73GDP
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50021987 (CHEMBL3299002) Show SMILES [H][C@@]12CCC[C@H](N3CCCC3)[C@@]1([H])N(CCN2Cc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C27H33Cl2N3O/c28-22-12-11-21(17-23(22)29)18-26(33)32-16-15-31(19-20-7-2-1-3-8-20)25-10-6-9-24(27(25)32)30-13-4-5-14-30/h1-3,7-8,11-12,17,24-25,27H,4-6,9-10,13-16,18-19H2/t24-,25+,27+/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Westf£lische Wilhelms-Universit£t M£nster Curated by ChEMBL					Assay Description Displacement of [3H]Cl-977 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis				J Med Chem 57: 6845-60 (2014) Article DOI: 10.1021/jm500940q BindingDB Entry DOI: 10.7270/Q2G73GDP
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50021987 (CHEMBL3299002) Show SMILES [H][C@@]12CCC[C@H](N3CCCC3)[C@@]1([H])N(CCN2Cc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C27H33Cl2N3O/c28-22-12-11-21(17-23(22)29)18-26(33)32-16-15-31(19-20-7-2-1-3-8-20)25-10-6-9-24(27(25)32)30-13-4-5-14-30/h1-3,7-8,11-12,17,24-25,27H,4-6,9-10,13-16,18-19H2/t24-,25+,27+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.39E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Westf£lische Wilhelms-Universit£t M£nster Curated by ChEMBL					Assay Description Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain cortex membranes				J Med Chem 57: 6845-60 (2014) Article DOI: 10.1021/jm500940q BindingDB Entry DOI: 10.7270/Q2G73GDP
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50021987 (CHEMBL3299002) Show SMILES [H][C@@]12CCC[C@H](N3CCCC3)[C@@]1([H])N(CCN2Cc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C27H33Cl2N3O/c28-22-12-11-21(17-23(22)29)18-26(33)32-16-15-31(19-20-7-2-1-3-8-20)25-10-6-9-24(27(25)32)30-13-4-5-14-30/h1-3,7-8,11-12,17,24-25,27H,4-6,9-10,13-16,18-19H2/t24-,25+,27+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Westf£lische Wilhelms-Universit£t M£nster Curated by ChEMBL					Assay Description Displacement of [3H]-naloxone from human mu opioid receptor expressed in CHO-K1 cells by scintillation counting analysis				J Med Chem 57: 6845-60 (2014) Article DOI: 10.1021/jm500940q BindingDB Entry DOI: 10.7270/Q2G73GDP
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50021987 (CHEMBL3299002) Show SMILES [H][C@@]12CCC[C@H](N3CCCC3)[C@@]1([H])N(CCN2Cc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C27H33Cl2N3O/c28-22-12-11-21(17-23(22)29)18-26(33)32-16-15-31(19-20-7-2-1-3-8-20)25-10-6-9-24(27(25)32)30-13-4-5-14-30/h1-3,7-8,11-12,17,24-25,27H,4-6,9-10,13-16,18-19H2/t24-,25+,27+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster Curated by ChEMBL					Assay Description Displacement of [3H]-naloxone from human mu-opioid receptor transfected in CHO-K1 cell by scintillation counting				Bioorg Med Chem 22: 3316-24 (2014) Article DOI: 10.1016/j.bmc.2014.04.054 BindingDB Entry DOI: 10.7270/Q2DR2X2R
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50021987 (CHEMBL3299002) Show SMILES [H][C@@]12CCC[C@H](N3CCCC3)[C@@]1([H])N(CCN2Cc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C27H33Cl2N3O/c28-22-12-11-21(17-23(22)29)18-26(33)32-16-15-31(19-20-7-2-1-3-8-20)25-10-6-9-24(27(25)32)30-13-4-5-14-30/h1-3,7-8,11-12,17,24-25,27H,4-6,9-10,13-16,18-19H2/t24-,25+,27+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	490	n/a	n/a	n/a	n/a
Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster Curated by ChEMBL					Assay Description Agonist activity at recombinant kappa-opioid receptor in human HEK293 cells by [35S]-GTP-gammaS binding assay				Bioorg Med Chem 22: 3316-24 (2014) Article DOI: 10.1016/j.bmc.2014.04.054 BindingDB Entry DOI: 10.7270/Q2DR2X2R
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50021987 (CHEMBL3299002) Show SMILES [H][C@@]12CCC[C@H](N3CCCC3)[C@@]1([H])N(CCN2Cc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C27H33Cl2N3O/c28-22-12-11-21(17-23(22)29)18-26(33)32-16-15-31(19-20-7-2-1-3-8-20)25-10-6-9-24(27(25)32)30-13-4-5-14-30/h1-3,7-8,11-12,17,24-25,27H,4-6,9-10,13-16,18-19H2/t24-,25+,27+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	29	n/a	n/a	n/a	n/a
Westf£lische Wilhelms-Universit£t M£nster Curated by ChEMBL					Assay Description Agonist activity at human kappa opioid receptor expressed in HEK-293 cells assessed as stimulation of [35S]-GTPgammaS binding after 30 mins by liquid...				J Med Chem 57: 6845-60 (2014) Article DOI: 10.1021/jm500940q BindingDB Entry DOI: 10.7270/Q2G73GDP
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50021987 (CHEMBL3299002) Show SMILES [H][C@@]12CCC[C@H](N3CCCC3)[C@@]1([H])N(CCN2Cc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C27H33Cl2N3O/c28-22-12-11-21(17-23(22)29)18-26(33)32-16-15-31(19-20-7-2-1-3-8-20)25-10-6-9-24(27(25)32)30-13-4-5-14-30/h1-3,7-8,11-12,17,24-25,27H,4-6,9-10,13-16,18-19H2/t24-,25+,27+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster Curated by ChEMBL					Assay Description Displacement of [3H]-deltorphin 2 from human delta-opioid receptor transfected in CHO-K1 cell by scintillation counting				Bioorg Med Chem 22: 3316-24 (2014) Article DOI: 10.1016/j.bmc.2014.04.054 BindingDB Entry DOI: 10.7270/Q2DR2X2R
					More data for this Ligand-Target Pair