BDBM25885 3-({12-ethynyl-9-phenyl-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,8,10,12-hexaen-5-yl}carbonyloxy)propyl 12-ethynyl-9-phenyl-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaene-5-carboxylate::DMH-D-053, 8

SMILES: O=C(OCCCOC(=O)c1ncn-2c1CN=C(c1ccccc1)c1cc(ccc-21)C#C)c1ncn-2c1CN=C(c1ccccc1)c1cc(ccc-21)C#C

InChI Key: InChIKey=NESUAJPAOMXMJC-UHFFFAOYSA-N

Data: 6 KI

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 = 25885   

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
GABAA Receptor, alpha-2, beta-3, gamma-2 (Homo sapiens (Human))	BDBM25885 (3-({12-ethynyl-9-phenyl-2,4,8-triazatricyclo[8.4.0...) Show SMILES O=C(OCCCOC(=O)c1ncn-2c1CN=C(c1ccccc1)c1cc(ccc-21)C#C)c1ncn-2c1CN=C(c1ccccc1)c1cc(ccc-21)C#C |t:16,42| Show InChI InChI=1S/C43H30N6O4/c1-3-28-16-18-34-32(22-28)38(30-12-7-5-8-13-30)44-24-36-40(46-26-48(34)36)42(50)52-20-11-21-53-43(51)41-37-25-45-39(31-14-9-6-10-15-31)33-23-29(4-2)17-19-35(33)49(37)27-47-41/h1-2,5-10,12-19,22-23,26-27H,11,20-21,24-25H2	PDB KEGG DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	7.40	-10.3	n/a	n/a	n/a	n/a	n/a	7.4	4
University of Wisconsin-Milwaukee					Assay Description The affinity of compounds for human recombinant GABA (A) receptors was measured by competition binding using [3H]flunitrazepam. Assays were carried o...				Bioorg Med Chem 16: 8853-62 (2008) Article DOI: 10.1016/j.bmc.2008.08.072 BindingDB Entry DOI: 10.7270/Q2GX48WR
					More data for this Ligand-Target Pair
GABAA Receptor, alpha-5, beta-3, gamma-2 (Homo sapiens (Human))	BDBM25885 (3-({12-ethynyl-9-phenyl-2,4,8-triazatricyclo[8.4.0...) Show SMILES O=C(OCCCOC(=O)c1ncn-2c1CN=C(c1ccccc1)c1cc(ccc-21)C#C)c1ncn-2c1CN=C(c1ccccc1)c1cc(ccc-21)C#C |t:16,42| Show InChI InChI=1S/C43H30N6O4/c1-3-28-16-18-34-32(22-28)38(30-12-7-5-8-13-30)44-24-36-40(46-26-48(34)36)42(50)52-20-11-21-53-43(51)41-37-25-45-39(31-14-9-6-10-15-31)33-23-29(4-2)17-19-35(33)49(37)27-47-41/h1-2,5-10,12-19,22-23,26-27H,11,20-21,24-25H2	PDB KEGG DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	194	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Milwaukee					Assay Description The affinity of compounds for human recombinant GABA (A) receptors was measured by competition binding using [3H]flunitrazepam. Assays were carried o...				Bioorg Med Chem 16: 8853-62 (2008) Article DOI: 10.1016/j.bmc.2008.08.072 BindingDB Entry DOI: 10.7270/Q2GX48WR
					More data for this Ligand-Target Pair
GABAA Receptor, alpha-1, beta-3, gamma-2 (Homo sapiens (Human))	BDBM25885 (3-({12-ethynyl-9-phenyl-2,4,8-triazatricyclo[8.4.0...) Show SMILES O=C(OCCCOC(=O)c1ncn-2c1CN=C(c1ccccc1)c1cc(ccc-21)C#C)c1ncn-2c1CN=C(c1ccccc1)c1cc(ccc-21)C#C |t:16,42| Show InChI InChI=1S/C43H30N6O4/c1-3-28-16-18-34-32(22-28)38(30-12-7-5-8-13-30)44-24-36-40(46-26-48(34)36)42(50)52-20-11-21-53-43(51)41-37-25-45-39(31-14-9-6-10-15-31)33-23-29(4-2)17-19-35(33)49(37)27-47-41/h1-2,5-10,12-19,22-23,26-27H,11,20-21,24-25H2	PDB KEGG DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	236	-8.40	n/a	n/a	n/a	n/a	n/a	7.4	4
University of Wisconsin-Milwaukee					Assay Description The affinity of compounds for human recombinant GABA (A) receptors was measured by competition binding using [3H]flunitrazepam. Assays were carried o...				Bioorg Med Chem 16: 8853-62 (2008) Article DOI: 10.1016/j.bmc.2008.08.072 BindingDB Entry DOI: 10.7270/Q2GX48WR
					More data for this Ligand-Target Pair
GABAA Receptor, alpha-3, beta-3, gamma-2 (Homo sapiens (Human))	BDBM25885 (3-({12-ethynyl-9-phenyl-2,4,8-triazatricyclo[8.4.0...) Show SMILES O=C(OCCCOC(=O)c1ncn-2c1CN=C(c1ccccc1)c1cc(ccc-21)C#C)c1ncn-2c1CN=C(c1ccccc1)c1cc(ccc-21)C#C |t:16,42| Show InChI InChI=1S/C43H30N6O4/c1-3-28-16-18-34-32(22-28)38(30-12-7-5-8-13-30)44-24-36-40(46-26-48(34)36)42(50)52-20-11-21-53-43(51)41-37-25-45-39(31-14-9-6-10-15-31)33-23-29(4-2)17-19-35(33)49(37)27-47-41/h1-2,5-10,12-19,22-23,26-27H,11,20-21,24-25H2	PDB KEGG DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	272	-8.32	n/a	n/a	n/a	n/a	n/a	7.4	4
University of Wisconsin-Milwaukee					Assay Description The affinity of compounds for human recombinant GABA (A) receptors was measured by competition binding using [3H]flunitrazepam. Assays were carried o...				Bioorg Med Chem 16: 8853-62 (2008) Article DOI: 10.1016/j.bmc.2008.08.072 BindingDB Entry DOI: 10.7270/Q2GX48WR
					More data for this Ligand-Target Pair
GABAA Receptor, alpha-6, beta-3, gamma-2 (Homo sapiens (Human))	BDBM25885 (3-({12-ethynyl-9-phenyl-2,4,8-triazatricyclo[8.4.0...) Show SMILES O=C(OCCCOC(=O)c1ncn-2c1CN=C(c1ccccc1)c1cc(ccc-21)C#C)c1ncn-2c1CN=C(c1ccccc1)c1cc(ccc-21)C#C |t:16,42| Show InChI InChI=1S/C43H30N6O4/c1-3-28-16-18-34-32(22-28)38(30-12-7-5-8-13-30)44-24-36-40(46-26-48(34)36)42(50)52-20-11-21-53-43(51)41-37-25-45-39(31-14-9-6-10-15-31)33-23-29(4-2)17-19-35(33)49(37)27-47-41/h1-2,5-10,12-19,22-23,26-27H,11,20-21,24-25H2	PDB KEGG DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Milwaukee					Assay Description The affinity of compounds for human recombinant GABA (A) receptors was measured by competition binding using [3H]flunitrazepam. Assays were carried o...				Bioorg Med Chem 16: 8853-62 (2008) Article DOI: 10.1016/j.bmc.2008.08.072 BindingDB Entry DOI: 10.7270/Q2GX48WR
					More data for this Ligand-Target Pair
GABAA Receptor, alpha-4, beta-3, gamma-2 (Homo sapiens (Human))	BDBM25885 (3-({12-ethynyl-9-phenyl-2,4,8-triazatricyclo[8.4.0...) Show SMILES O=C(OCCCOC(=O)c1ncn-2c1CN=C(c1ccccc1)c1cc(ccc-21)C#C)c1ncn-2c1CN=C(c1ccccc1)c1cc(ccc-21)C#C |t:16,42| Show InChI InChI=1S/C43H30N6O4/c1-3-28-16-18-34-32(22-28)38(30-12-7-5-8-13-30)44-24-36-40(46-26-48(34)36)42(50)52-20-11-21-53-43(51)41-37-25-45-39(31-14-9-6-10-15-31)33-23-29(4-2)17-19-35(33)49(37)27-47-41/h1-2,5-10,12-19,22-23,26-27H,11,20-21,24-25H2	PDB KEGG DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Milwaukee					Assay Description The affinity of compounds for human recombinant GABA (A) receptors was measured by competition binding using [3H]flunitrazepam. Assays were carried o...				Bioorg Med Chem 16: 8853-62 (2008) Article DOI: 10.1016/j.bmc.2008.08.072 BindingDB Entry DOI: 10.7270/Q2GX48WR
					More data for this Ligand-Target Pair