BDBM50248794 (2E)-N-[(1S,5R,13R,14R,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-yl]-3-(2-nitrophenyl)prop-2-enamide::CHEMBL448145

SMILES: Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)\C=C\c1ccccc1[N+]([O-])=O

InChI Key: InChIKey=YFRQNHKADBUSLI-YEEFEOCISA-N

Data: 2 KI  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 4 hits for monomerid = 50248794   

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))	BDBM50248794 ((2E)-N-[(1S,5R,13R,14R,17S)-4-(cyclopropylmethyl)-...) Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)\C=C\c1ccccc1[N+]([O-])=O |r| Show InChI InChI=1S/C29H31N3O6/c33-22-9-7-19-15-23-29(35)12-11-20(30-24(34)10-8-18-3-1-2-4-21(18)32(36)37)27-28(29,25(19)26(22)38-27)13-14-31(23)16-17-5-6-17/h1-4,7-10,17,20,23,27,33,35H,5-6,11-16H2,(H,30,34)/b10-8+/t20-,23-,27+,28+,29-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane by liquid scintillation and luminescence counter				J Med Chem 52: 1546-52 (2009) Article DOI: 10.1021/jm8015552 BindingDB Entry DOI: 10.7270/Q2513Z24
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50248794 ((2E)-N-[(1S,5R,13R,14R,17S)-4-(cyclopropylmethyl)-...) Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)\C=C\c1ccccc1[N+]([O-])=O |r| Show InChI InChI=1S/C29H31N3O6/c33-22-9-7-19-15-23-29(35)12-11-20(30-24(34)10-8-18-3-1-2-4-21(18)32(36)37)27-28(29,25(19)26(22)38-27)13-14-31(23)16-17-5-6-17/h1-4,7-10,17,20,23,27,33,35H,5-6,11-16H2,(H,30,34)/b10-8+/t20-,23-,27+,28+,29-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.350	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membrane by liquid scintillation and luminescence counter				J Med Chem 52: 1546-52 (2009) Article DOI: 10.1021/jm8015552 BindingDB Entry DOI: 10.7270/Q2513Z24
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50248794 ((2E)-N-[(1S,5R,13R,14R,17S)-4-(cyclopropylmethyl)-...) Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)\C=C\c1ccccc1[N+]([O-])=O |r| Show InChI InChI=1S/C29H31N3O6/c33-22-9-7-19-15-23-29(35)12-11-20(30-24(34)10-8-18-3-1-2-4-21(18)32(36)37)27-28(29,25(19)26(22)38-27)13-14-31(23)16-17-5-6-17/h1-4,7-10,17,20,23,27,33,35H,5-6,11-16H2,(H,30,34)/b10-8+/t20-,23-,27+,28+,29-/m1/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	1.90	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Agonist activity at human kappa opioid receptor expressed in CHO cell membrane assessed as stimulation of [35S]GTPgammaS binding				J Med Chem 52: 1546-52 (2009) Article DOI: 10.1021/jm8015552 BindingDB Entry DOI: 10.7270/Q2513Z24
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50248794 ((2E)-N-[(1S,5R,13R,14R,17S)-4-(cyclopropylmethyl)-...) Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)\C=C\c1ccccc1[N+]([O-])=O |r| Show InChI InChI=1S/C29H31N3O6/c33-22-9-7-19-15-23-29(35)12-11-20(30-24(34)10-8-18-3-1-2-4-21(18)32(36)37)27-28(29,25(19)26(22)38-27)13-14-31(23)16-17-5-6-17/h1-4,7-10,17,20,23,27,33,35H,5-6,11-16H2,(H,30,34)/b10-8+/t20-,23-,27+,28+,29-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.690	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Agonist activity at rat mu opioid receptor expressed in rat C6 cell membrane assessed as stimulation of [35S]GTPgammaS binding				J Med Chem 52: 1546-52 (2009) Article DOI: 10.1021/jm8015552 BindingDB Entry DOI: 10.7270/Q2513Z24
					More data for this Ligand-Target Pair