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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with Target = 'GABA A Benzodiazepine' AND taxid = 9823   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
GABA A Benzodiazepine


(GUINEA PIG)
BDBM50019808
PNG
((R)6-(2-Fluoro-phenyl)-4-(1H-indol-3-ylmethyl)-1-m...)
Show SMILES Cc1nnc2C(Cc3c[nH]c4ccccc34)N=C(c3ccccc3F)c3ccccc3-n12
Show InChI InChI=1S/C26H20FN5/c1-16-30-31-26-23(14-17-15-28-22-12-6-3-8-18(17)22)29-25(19-9-2-5-11-21(19)27)20-10-4-7-13-24(20)32(16)26/h2-13,15,23,28H,14H2,1H3
PDB

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PubMed
800n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 83: 4918-22 (1986)

More data for this
Ligand-Target Pair
GABA A Benzodiazepine


(GUINEA PIG)
BDBM50019260
PNG
(1H-Indole-2-carboxylic acid [5-(2-fluoro-phenyl)-2...)
Show SMILES Fc1ccccc1C1=NC(NC(=O)c2cc3ccccc3[nH]2)C(=O)Nc2ccccc12
Show InChI InChI=1S/C24H17FN4O2/c25-17-10-4-2-8-15(17)21-16-9-3-6-12-19(16)27-24(31)22(28-21)29-23(30)20-13-14-7-1-5-11-18(14)26-20/h1-13,22,26H,(H,27,31)(H,29,30)
PDB

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PubMed
3.00E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 83: 4918-22 (1986)

More data for this
Ligand-Target Pair
GABA A Benzodiazepine


(GUINEA PIG)
BDBM82387
PNG
(CCK antagonist synthetic 22)
Show SMILES CN1c2ccc(F)cc2C(=NC(NC(=O)c2cc3ccccc3[nH]2)C1=O)c1ccccc1
Show InChI InChI=1S/C25H19FN4O2/c1-30-21-12-11-17(26)14-18(21)22(15-7-3-2-4-8-15)28-23(25(30)32)29-24(31)20-13-16-9-5-6-10-19(16)27-20/h2-14,23,27H,1H3,(H,29,31)
PDB

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PubMed
7.80E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 83: 4918-22 (1986)

More data for this
Ligand-Target Pair
GABA A Benzodiazepine


(GUINEA PIG)
BDBM82393
PNG
(CCK antagonist synthetic 9)
Show SMILES Fc1ccccc1C1=N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccccc12
Show InChI InChI=1S/C24H18FN3O/c25-19-10-4-1-8-17(19)23-18-9-3-6-12-21(18)28-24(29)22(27-23)13-15-14-26-20-11-5-2-7-16(15)20/h1-12,14,22,26H,13H2,(H,28,29)/t22-/m1/s1
PDB

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PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 83: 4918-22 (1986)

More data for this
Ligand-Target Pair
GABA A Benzodiazepine


(GUINEA PIG)
BDBM50060321
PNG
(1H-Indole-2-carboxylic acid ((R)-1-methyl-2-oxo-5-...)
Show SMILES CN1c2ccccc2C(=N[C@@H](NC(=O)c2cc3ccccc3[nH]2)C1=O)c1ccccc1
Show InChI InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m0/s1
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PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 83: 4918-22 (1986)

More data for this
Ligand-Target Pair
GABA A Benzodiazepine


(GUINEA PIG)
BDBM50019219
PNG
(CCK antagonist synthetic 20 | CHEMBL70456 | {3-[(1...)
Show SMILES OC(=O)CN1c2ccccc2C(=NC(NC(=O)c2cc3ccccc3[nH]2)C1=O)c1ccccc1
Show InChI InChI=1S/C26H20N4O4/c31-22(32)15-30-21-13-7-5-11-18(21)23(16-8-2-1-3-9-16)28-24(26(30)34)29-25(33)20-14-17-10-4-6-12-19(17)27-20/h1-14,24,27H,15H2,(H,29,33)(H,31,32)
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PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 83: 4918-22 (1986)

More data for this
Ligand-Target Pair
GABA A Benzodiazepine


(GUINEA PIG)
BDBM50005463
PNG
((R)-1H-Indole-2-carboxylic acid (1-methyl-2-oxo-5-...)
Show SMILES CN1c2ccccc2C(=N[C@H](NC(=O)c2cc3ccccc3[nH]2)C1=O)c1ccccc1
Show InChI InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m1/s1
PDB

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PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 83: 4918-22 (1986)

More data for this
Ligand-Target Pair
GABA A Benzodiazepine


(GUINEA PIG)
BDBM82392
PNG
(CCK antagonist synthetic 13)
Show SMILES OC(=O)CN1c2ccccc2C(=N[C@H](Cc2c[nH]c3ccccc23)C1=O)c1ccccc1F
Show InChI InChI=1S/C26H20FN3O3/c27-20-10-4-1-8-18(20)25-19-9-3-6-12-23(19)30(15-24(31)32)26(33)22(29-25)13-16-14-28-21-11-5-2-7-17(16)21/h1-12,14,22,28H,13,15H2,(H,31,32)/t22-/m1/s1
PDB

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PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 83: 4918-22 (1986)

More data for this
Ligand-Target Pair
GABA A Benzodiazepine


(GUINEA PIG)
BDBM82388
PNG
(CCK antagonist synthetic 11)
Show SMILES CN1c2ccccc2C(=N[C@H](Cc2c[nH]c3ccccc23)C1=O)c1ccccc1F
Show InChI InChI=1S/C25H20FN3O/c1-29-23-13-7-4-10-19(23)24(18-9-2-5-11-20(18)26)28-22(25(29)30)14-16-15-27-21-12-6-3-8-17(16)21/h2-13,15,22,27H,14H2,1H3/t22-/m1/s1
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UniChem

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PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 83: 4918-22 (1986)

More data for this
Ligand-Target Pair
GABA A Benzodiazepine


(GUINEA PIG)
BDBM50005463
PNG
((R)-1H-Indole-2-carboxylic acid (1-methyl-2-oxo-5-...)
Show SMILES CN1c2ccccc2C(=N[C@H](NC(=O)c2cc3ccccc3[nH]2)C1=O)c1ccccc1
Show InChI InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m1/s1
PDB

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UniProtKB/TrEMBL

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CHEMBL
KEGG
PC cid
PC sid
UniChem

Patents


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AffyNet 
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 83: 4918-22 (1986)

More data for this
Ligand-Target Pair