BDBM50084277 7,7-Spiro analogue ofBuprinorphine::CHEMBL31030

SMILES: CO[C@]12C=CC3(CC11CCC(C)(C)[C@H]1O)C1Cc4ccc(O)c5O[C@H]2C3(CCN1CC1CC1)c45

InChI Key: InChIKey=ZKAKTJKHXAIHBA-DDXVUPJYSA-N

Data: 3 KI  3 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 6 hits for monomerid = 50084277   

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
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50084277 (7,7-Spiro analogue ofBuprinorphine | CHEMBL31030) Show SMILES CO[C@]12C=CC3(CC11CCC(C)(C)[C@H]1O)C1Cc4ccc(O)c5O[C@H]2C3(CCN1CC1CC1)c45 |c:3,TLB:29:28:5:33.17.16,33:25:7.6:4.3,22:33:5:28.26.27,23:24:7.6:4.3,6:5:33.17.16:28.26.27,13:7:25.24:4.3,THB:26:25:7.6:4.3,4:5:33.17.16:28.26.27| Show InChI InChI=1S/C29H37NO4/c1-25(2)8-9-27(23(25)32)16-26-10-11-29(27,33-3)24-28(26)12-13-30(15-17-4-5-17)20(26)14-18-6-7-19(31)22(34-24)21(18)28/h6-7,10-11,17,20,23-24,31-32H,4-5,8-9,12-16H2,1-3H3/t20?,23-,24+,26?,27?,28?,29+/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.590	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bristol Curated by ChEMBL					Assay Description Binding affinity to cloned human Opioid receptor mu 1 transfected into hamster ovary cells using [3H]DAMGO as a radioligand.				J Med Chem 43: 139-41 (2000) BindingDB Entry DOI: 10.7270/Q2XS5W3X
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50084277 (7,7-Spiro analogue ofBuprinorphine | CHEMBL31030) Show SMILES CO[C@]12C=CC3(CC11CCC(C)(C)[C@H]1O)C1Cc4ccc(O)c5O[C@H]2C3(CCN1CC1CC1)c45 |c:3,TLB:29:28:5:33.17.16,33:25:7.6:4.3,22:33:5:28.26.27,23:24:7.6:4.3,6:5:33.17.16:28.26.27,13:7:25.24:4.3,THB:26:25:7.6:4.3,4:5:33.17.16:28.26.27| Show InChI InChI=1S/C29H37NO4/c1-25(2)8-9-27(23(25)32)16-26-10-11-29(27,33-3)24-28(26)12-13-30(15-17-4-5-17)20(26)14-18-6-7-19(31)22(34-24)21(18)28/h6-7,10-11,17,20,23-24,31-32H,4-5,8-9,12-16H2,1-3H3/t20?,23-,24+,26?,27?,28?,29+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bristol Curated by ChEMBL					Assay Description Binding affinity to cloned human Opioid receptor kappa 1 transfected into hamster ovary cells using [3H]U-69593 as a radioligand.				J Med Chem 43: 139-41 (2000) BindingDB Entry DOI: 10.7270/Q2XS5W3X
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50084277 (7,7-Spiro analogue ofBuprinorphine | CHEMBL31030) Show SMILES CO[C@]12C=CC3(CC11CCC(C)(C)[C@H]1O)C1Cc4ccc(O)c5O[C@H]2C3(CCN1CC1CC1)c45 |c:3,TLB:29:28:5:33.17.16,33:25:7.6:4.3,22:33:5:28.26.27,23:24:7.6:4.3,6:5:33.17.16:28.26.27,13:7:25.24:4.3,THB:26:25:7.6:4.3,4:5:33.17.16:28.26.27| Show InChI InChI=1S/C29H37NO4/c1-25(2)8-9-27(23(25)32)16-26-10-11-29(27,33-3)24-28(26)12-13-30(15-17-4-5-17)20(26)14-18-6-7-19(31)22(34-24)21(18)28/h6-7,10-11,17,20,23-24,31-32H,4-5,8-9,12-16H2,1-3H3/t20?,23-,24+,26?,27?,28?,29+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bristol Curated by ChEMBL					Assay Description Binding affinity to cloned human Opioid receptor delta 1 transfected into hamster ovary cells using [3H]DPDPE as a radioligand.				J Med Chem 43: 139-41 (2000) BindingDB Entry DOI: 10.7270/Q2XS5W3X
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50084277 (7,7-Spiro analogue ofBuprinorphine | CHEMBL31030) Show SMILES CO[C@]12C=CC3(CC11CCC(C)(C)[C@H]1O)C1Cc4ccc(O)c5O[C@H]2C3(CCN1CC1CC1)c45 |c:3,TLB:29:28:5:33.17.16,33:25:7.6:4.3,22:33:5:28.26.27,23:24:7.6:4.3,6:5:33.17.16:28.26.27,13:7:25.24:4.3,THB:26:25:7.6:4.3,4:5:33.17.16:28.26.27| Show InChI InChI=1S/C29H37NO4/c1-25(2)8-9-27(23(25)32)16-26-10-11-29(27,33-3)24-28(26)12-13-30(15-17-4-5-17)20(26)14-18-6-7-19(31)22(34-24)21(18)28/h6-7,10-11,17,20,23-24,31-32H,4-5,8-9,12-16H2,1-3H3/t20?,23-,24+,26?,27?,28?,29+/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	4.20	n/a	n/a	n/a	n/a
University of Bristol Curated by ChEMBL					Assay Description GTPgammaS binding in cloned human Opioid receptor mu 1 transfected into hamster ovary cells				J Med Chem 43: 139-41 (2000) BindingDB Entry DOI: 10.7270/Q2XS5W3X
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50084277 (7,7-Spiro analogue ofBuprinorphine | CHEMBL31030) Show SMILES CO[C@]12C=CC3(CC11CCC(C)(C)[C@H]1O)C1Cc4ccc(O)c5O[C@H]2C3(CCN1CC1CC1)c45 |c:3,TLB:29:28:5:33.17.16,33:25:7.6:4.3,22:33:5:28.26.27,23:24:7.6:4.3,6:5:33.17.16:28.26.27,13:7:25.24:4.3,THB:26:25:7.6:4.3,4:5:33.17.16:28.26.27| Show InChI InChI=1S/C29H37NO4/c1-25(2)8-9-27(23(25)32)16-26-10-11-29(27,33-3)24-28(26)12-13-30(15-17-4-5-17)20(26)14-18-6-7-19(31)22(34-24)21(18)28/h6-7,10-11,17,20,23-24,31-32H,4-5,8-9,12-16H2,1-3H3/t20?,23-,24+,26?,27?,28?,29+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	1.10	n/a	n/a	n/a	n/a
University of Bristol Curated by ChEMBL					Assay Description GTPgammaS binding in cloned human Opioid receptor delta 1 transfected into hamster ovary cells				J Med Chem 43: 139-41 (2000) BindingDB Entry DOI: 10.7270/Q2XS5W3X
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50084277 (7,7-Spiro analogue ofBuprinorphine | CHEMBL31030) Show SMILES CO[C@]12C=CC3(CC11CCC(C)(C)[C@H]1O)C1Cc4ccc(O)c5O[C@H]2C3(CCN1CC1CC1)c45 |c:3,TLB:29:28:5:33.17.16,33:25:7.6:4.3,22:33:5:28.26.27,23:24:7.6:4.3,6:5:33.17.16:28.26.27,13:7:25.24:4.3,THB:26:25:7.6:4.3,4:5:33.17.16:28.26.27| Show InChI InChI=1S/C29H37NO4/c1-25(2)8-9-27(23(25)32)16-26-10-11-29(27,33-3)24-28(26)12-13-30(15-17-4-5-17)20(26)14-18-6-7-19(31)22(34-24)21(18)28/h6-7,10-11,17,20,23-24,31-32H,4-5,8-9,12-16H2,1-3H3/t20?,23-,24+,26?,27?,28?,29+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	0.100	n/a	n/a	n/a	n/a
University of Bristol Curated by ChEMBL					Assay Description GTPgammaS binding in cloned human Opioid receptor kappa 1 transfected into hamster ovary cells				J Med Chem 43: 139-41 (2000) BindingDB Entry DOI: 10.7270/Q2XS5W3X
					More data for this Ligand-Target Pair