BDBM79967 2-[(1S,3R,12bS)-12b-ethyl-1-[4-(2-furoyl)piperazine-1-carbonyl]-10-(2-furyl)-4-keto-1,2,3,6,7,12-hexahydropyrido[2,1-a]-carbolin-3-yl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]acetamide::2-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]acetamide::2-[(1S,3R,12bS)-12b-ethyl-10-(2-furanyl)-1-[[4-[2-furanyl(oxo)methyl]-1-piperazinyl]-oxomethyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]acetamide::2-[(1S,3R,12bS)-12b-ethyl-10-(furan-2-yl)-1-[4-(furan-2-ylcarbonyl)piperazin-1-yl]carbonyl-4-oxidanylidene-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanamide::MLS002642845::SMR001551227::cid_44601856

SMILES: CC[C@@]12[C@H](C[C@H](CC(=O)NC\C=C(/C)CCC=C(C)C)C(=O)N1CCc1c2[nH]c2cc(ccc12)-c1ccco1)C(=O)N1CCN(CC1)C(=O)c1ccco1

InChI Key: InChIKey=JWCORXGARXYQHK-UDRADUAXSA-N

Data: 2 IC50

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 2 hits for monomerid = 79967   

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
Orexin receptor type 1 (Homo sapiens (Human))	BDBM79967 (2-[(1S,3R,12bS)-12b-ethyl-1-[4-(2-furoyl)piperazin...) Show SMILES CC[C@@]12[C@H](C[C@H](CC(=O)NC\C=C(/C)CCC=C(C)C)C(=O)N1CCc1c2[nH]c2cc(ccc12)-c1ccco1)C(=O)N1CCN(CC1)C(=O)c1ccco1 |wU:5.5,wD:2.1,3.43,(11.18,3.81,;12.32,2.78,;13.68,3.5,;14.15,1.97,;15.72,1.62,;16.79,2.81,;18.3,2.5,;19.33,3.65,;18.84,5.11,;20.83,3.33,;21.86,4.48,;23.37,4.17,;24.39,5.31,;23.91,6.78,;25.9,5,;26.93,6.15,;28.43,5.83,;29.46,6.98,;30.97,6.67,;28.98,8.44,;16.29,4.33,;17.3,5.49,;14.71,4.64,;14.24,6.11,;12.73,6.43,;11.7,5.28,;12.17,3.82,;10.93,2.92,;9.7,3.82,;8.14,3.47,;7.06,4.64,;7.56,6.16,;9.12,6.48,;10.17,5.28,;5.56,4.31,;4.41,5.34,;3.08,4.56,;3.41,3.06,;4.94,2.9,;13.11,.83,;11.61,1.17,;13.57,-.64,;12.52,-1.77,;12.98,-3.24,;14.49,-3.58,;15.53,-2.45,;15.07,-.97,;14.94,-5.05,;16.45,-5.39,;13.9,-6.18,;12.37,-6,;11.73,-7.4,;12.86,-8.44,;14.2,-7.69,)| Show InChI InChI=1S/C43H51N5O6/c1-5-43-34(41(51)46-19-21-47(22-20-46)42(52)37-12-8-24-54-37)25-31(27-38(49)44-17-15-29(4)10-6-9-28(2)3)40(50)48(43)18-16-33-32-14-13-30(36-11-7-23-53-36)26-35(32)45-39(33)43/h7-9,11-15,23-24,26,31,34,45H,5-6,10,16-22,25,27H2,1-4H3,(H,44,49)/b29-15+/t31-,34-,43+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	3.23E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Molecular Screening Center Curated by PubChem BioAssay					Assay Description Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...				PubChem Bioassay (2011) BindingDB Entry DOI: 10.7270/Q2WW7G4W
					More data for this Ligand-Target Pair
Orexin receptor type 1 (Homo sapiens (Human))	BDBM79967 (2-[(1S,3R,12bS)-12b-ethyl-1-[4-(2-furoyl)piperazin...) Show SMILES CC[C@@]12[C@H](C[C@H](CC(=O)NC\C=C(/C)CCC=C(C)C)C(=O)N1CCc1c2[nH]c2cc(ccc12)-c1ccco1)C(=O)N1CCN(CC1)C(=O)c1ccco1 |wU:5.5,wD:2.1,3.43,(11.18,3.81,;12.32,2.78,;13.68,3.5,;14.15,1.97,;15.72,1.62,;16.79,2.81,;18.3,2.5,;19.33,3.65,;18.84,5.11,;20.83,3.33,;21.86,4.48,;23.37,4.17,;24.39,5.31,;23.91,6.78,;25.9,5,;26.93,6.15,;28.43,5.83,;29.46,6.98,;30.97,6.67,;28.98,8.44,;16.29,4.33,;17.3,5.49,;14.71,4.64,;14.24,6.11,;12.73,6.43,;11.7,5.28,;12.17,3.82,;10.93,2.92,;9.7,3.82,;8.14,3.47,;7.06,4.64,;7.56,6.16,;9.12,6.48,;10.17,5.28,;5.56,4.31,;4.41,5.34,;3.08,4.56,;3.41,3.06,;4.94,2.9,;13.11,.83,;11.61,1.17,;13.57,-.64,;12.52,-1.77,;12.98,-3.24,;14.49,-3.58,;15.53,-2.45,;15.07,-.97,;14.94,-5.05,;16.45,-5.39,;13.9,-6.18,;12.37,-6,;11.73,-7.4,;12.86,-8.44,;14.2,-7.69,)| Show InChI InChI=1S/C43H51N5O6/c1-5-43-34(41(51)46-19-21-47(22-20-46)42(52)37-12-8-24-54-37)25-31(27-38(49)44-17-15-29(4)10-6-9-28(2)3)40(50)48(43)18-16-33-32-14-13-30(36-11-7-23-53-36)26-35(32)45-39(33)43/h7-9,11-15,23-24,26,31,34,45H,5-6,10,16-22,25,27H2,1-4H3,(H,44,49)/b29-15+/t31-,34-,43+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	1.07E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Molecular Screening Center Curated by PubChem BioAssay					Assay Description Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...				PubChem Bioassay (2011) BindingDB Entry DOI: 10.7270/Q2S75DTS
					More data for this Ligand-Target Pair