BDBM50032403 (Pentazocine) 6,11-Dimethyl-3-(3-methyl-but-2-enyl)-1,2 ,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol::(Pentazocine) 6,11-Dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol::(pentazocine)2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-pentanedioic acid::1,13-dimethyl-10-(3-methyl-2-butenyl)-(1R,9R,13R)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol(Pentazocine)::2-[3-cyclopropylmethyl-11-hydroxy-15-methoxy-(15S)-13-oxa-3-azahexacyclo[13.2.2.12,8.01,6.06,14.07,12]icosa-7,9,11-trien-16-yl]-3,3-dimethyl-2-butanol(Pentazocine)::6,11-Dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol::6,11-Dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol (pentazocine)::6,11-Dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol; lactate::CHEMBL100116::PENTAZOCINE::PENTAZOCINE (+)::PENTAZOCINE (-)

SMILES: [#6]-[#6]1-[#6]-2-[#6]-c3ccc(-[#8])cc3C1([#6])[#6]-[#6]-[#7]-2-[#6]\[#6]=[#6](\[#6])-[#6]

InChI Key: InChIKey=VOKSWYLNZZRQPF-UHFFFAOYSA-N

Data: 4 KI  1 Kd

PDB links: 1 PDB ID matches this monomer.

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 5 hits for monomerid = 50032403   

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
Nociceptin/Orphanin FQ, NOP receptor (MOUSE)	BDBM50032403 ((Pentazocine) 6,11-Dimethyl-3-(3-methyl-but-2-enyl...) Show SMILES [#6]-[#6]1-[#6]-2-[#6]-c3ccc(-[#8])cc3C1([#6])[#6]-[#6]-[#7]-2-[#6]\[#6]=[#6](\[#6])-[#6] |TLB:16:15:1:10.4.3,9:10:1:15.13.14| Show InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PubMed	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by PDSP Ki Database									Pharmacol Rev 53: 381-415 (2001) BindingDB Entry DOI: 10.7270/Q2QJ7FWB
					More data for this Ligand-Target Pair
Nociceptin/Orphanin FQ, NOP receptor (MOUSE)	BDBM50032403 ((Pentazocine) 6,11-Dimethyl-3-(3-methyl-but-2-enyl...) Show SMILES [#6]-[#6]1-[#6]-2-[#6]-c3ccc(-[#8])cc3C1([#6])[#6]-[#6]-[#7]-2-[#6]\[#6]=[#6](\[#6])-[#6] |TLB:16:15:1:10.4.3,9:10:1:15.13.14| Show InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PubMed	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by PDSP Ki Database									Pharmacol Rev 53: 381-415 (2001) BindingDB Entry DOI: 10.7270/Q2QJ7FWB
					More data for this Ligand-Target Pair
Nociceptin/Orphanin FQ, NOP receptor (MOUSE)	BDBM50032403 ((Pentazocine) 6,11-Dimethyl-3-(3-methyl-but-2-enyl...) Show SMILES [#6]-[#6]1-[#6]-2-[#6]-c3ccc(-[#8])cc3C1([#6])[#6]-[#6]-[#7]-2-[#6]\[#6]=[#6](\[#6])-[#6] |TLB:16:15:1:10.4.3,9:10:1:15.13.14| Show InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PubMed	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by PDSP Ki Database									Pharmacol Rev 53: 381-415 (2001) BindingDB Entry DOI: 10.7270/Q2QJ7FWB
					More data for this Ligand-Target Pair
Nociceptin/Orphanin FQ, NOP receptor (MOUSE)	BDBM50032403 ((Pentazocine) 6,11-Dimethyl-3-(3-methyl-but-2-enyl...) Show SMILES [#6]-[#6]1-[#6]-2-[#6]-c3ccc(-[#8])cc3C1([#6])[#6]-[#6]-[#7]-2-[#6]\[#6]=[#6](\[#6])-[#6] |TLB:16:15:1:10.4.3,9:10:1:15.13.14| Show InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PubMed	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by PDSP Ki Database									Pharmacol Rev 53: 381-415 (2001) BindingDB Entry DOI: 10.7270/Q2QJ7FWB
					More data for this Ligand-Target Pair
Sigma-1 receptor (Cavia porcellus (Guinea pig))	BDBM50032403 ((Pentazocine) 6,11-Dimethyl-3-(3-methyl-but-2-enyl...) Show SMILES [#6]-[#6]1-[#6]-2-[#6]-c3ccc(-[#8])cc3C1([#6])[#6]-[#6]-[#7]-2-[#6]\[#6]=[#6](\[#6])-[#6] |TLB:16:15:1:10.4.3,9:10:1:15.13.14| Show InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	2.90	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 Binding affinity to sigma1 receptor in Hartley guinea pig brain cortex membranes incubated for 150 mins by liquid scintillation counting method				Eur J Med Chem 177: 47-62 (2019) Article DOI: 10.1016/j.ejmech.2019.05.034
					More data for this Ligand-Target Pair				3D Structure (crystal)