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BDBM50001728 8-Chloro-1-methyl-6-phenyl-4H-s-triazolo(4,3-a)(1,4)benzodiazepine::8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine::ALPRAZOLAM::CHEMBL661::Xanax

SMILES: Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12

InChI Key: InChIKey=VREFGVBLTWBCJP-UHFFFAOYSA-N

Data: 8 KI  3 IC50  1 Kd  4 EC50

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 16 hits for monomerid = 50001728   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
GABA


()
BDBM50001728
PNG
(8-Chloro-1-methyl-6-phenyl-4H-s-triazolo(4,3-a)(1,...)
Show SMILES Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12
Show InChI InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
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PubMed
4.5n/an/an/an/an/an/an/an/a



Georgetown University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
GABA


()
BDBM50001728
PNG
(8-Chloro-1-methyl-6-phenyl-4H-s-triazolo(4,3-a)(1,...)
Show SMILES Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12
Show InChI InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
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5n/an/an/an/an/an/an/an/a



Georgetown University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
GABA


()
BDBM50001728
PNG
(8-Chloro-1-methyl-6-phenyl-4H-s-triazolo(4,3-a)(1,...)
Show SMILES Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12
Show InChI InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
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5.30n/an/an/an/an/an/an/an/a



Georgetown University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
GABA


()
BDBM50001728
PNG
(8-Chloro-1-methyl-6-phenyl-4H-s-triazolo(4,3-a)(1,...)
Show SMILES Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12
Show InChI InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
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6.70n/an/an/an/an/an/an/an/a



Georgetown University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
GABA


()
BDBM50001728
PNG
(8-Chloro-1-methyl-6-phenyl-4H-s-triazolo(4,3-a)(1,...)
Show SMILES Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12
Show InChI InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
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8n/an/an/an/an/an/an/an/a



Georgetown University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1 (GABA(A) alpha-1)


(Rattus norvegicus (Rat))
BDBM50001728
PNG
(8-Chloro-1-methyl-6-phenyl-4H-s-triazolo(4,3-a)(1,...)
Show SMILES Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12
Show InChI InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
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Article
PubMed
21n/an/an/an/an/an/an/an/a



Georgetown University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 266: 1018-28 (1993)

More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1 (GABA(A) alpha-1)


(Rattus norvegicus (Rat))
BDBM50001728
PNG
(8-Chloro-1-methyl-6-phenyl-4H-s-triazolo(4,3-a)(1,...)
Show SMILES Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12
Show InChI InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
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65n/an/an/an/an/an/an/an/a



Georgetown University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 266: 1018-28 (1993)

More data for this
Ligand-Target Pair
Platelet activating factor receptor


(HUMAN)
BDBM50001728
PNG
(8-Chloro-1-methyl-6-phenyl-4H-s-triazolo(4,3-a)(1,...)
Show SMILES Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12
Show InChI InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
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2.61E+3n/an/an/an/an/an/an/an/a



Rhone-Poulenc Sante

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Cavia porcellus)
BDBM50001728
PNG
(8-Chloro-1-methyl-6-phenyl-4H-s-triazolo(4,3-a)(1,...)
Show SMILES Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12
Show InChI InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
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n/an/a 2.20E+4n/an/an/an/an/an/a



American Cyanamid Company

Curated by ChEMBL


Assay Description
Inhibition of PAF-induced platelet aggregation in rabbit platelet rich plasma


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(RAT)
BDBM50001728
PNG
(8-Chloro-1-methyl-6-phenyl-4H-s-triazolo(4,3-a)(1,...)
Show SMILES Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12
Show InChI InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
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n/an/a 6.40E+4n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-CCK from Cholecystokinin receptor of rat pancreas


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50001728
PNG
(8-Chloro-1-methyl-6-phenyl-4H-s-triazolo(4,3-a)(1,...)
Show SMILES Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12
Show InChI InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-gastrin from guinea pig gastric glands


Citation and Details
More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50001728
PNG
(8-Chloro-1-methyl-6-phenyl-4H-s-triazolo(4,3-a)(1,...)
Show SMILES Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12
Show InChI InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
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n/an/an/an/a 37n/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 1


Citation and Details
More data for this
Ligand-Target Pair
GABA A receptor alpha-3/beta-2/gamma-2


(HUMAN)
BDBM50001728
PNG
(8-Chloro-1-methyl-6-phenyl-4H-s-triazolo(4,3-a)(1,...)
Show SMILES Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12
Show InChI InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
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n/an/an/an/a 69n/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3


Citation and Details
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5 (GABA(A))


(Homo sapiens (Human))
BDBM50001728
PNG
(8-Chloro-1-methyl-6-phenyl-4H-s-triazolo(4,3-a)(1,...)
Show SMILES Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12
Show InChI InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
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n/an/an/an/a 10n/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Effective concentration against Gamma-aminobutyric acid A receptor, alpha 5


Citation and Details
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50001728
PNG
(8-Chloro-1-methyl-6-phenyl-4H-s-triazolo(4,3-a)(1,...)
Show SMILES Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12
Show InChI InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
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Article
PubMed
n/an/an/a 2.46E+3n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity to BRD4-BD1 by isothermal titration calorimetry


Bioorg Med Chem 20: 1878-86 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA A receptor alpha-2/beta-2/gamma-2


(Homo sapiens (Human))
BDBM50001728
PNG
(8-Chloro-1-methyl-6-phenyl-4H-s-triazolo(4,3-a)(1,...)
Show SMILES Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12
Show InChI InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
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n/an/an/an/a 12n/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 2


Citation and Details
More data for this
Ligand-Target Pair