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Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 4645   
Target/Host
(Institution)
LigandTarget/Host
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


()
BDBM23183
PNG
(5-(aminomethyl)-1,2-oxazol-3-ol | Agarin | CHEMBL2...)
Show SMILES NCc1cc(=O)[nH]o1
Show InChI InChI=1S/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7)
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10n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




J Neurochem 32: 713-8 (1979)


BindingDB Entry DOI: 10.7270/Q29W0D0B
More data for this
Ligand-Target Pair
GABA


()
BDBM50281573
PNG
(3-Amino-propane-1-sulfonic acid | 3-ammoniopropane...)
Show SMILES NCCCS(O)(=O)=O
Show InChI InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)
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30n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




J Neurochem 32: 713-8 (1979)


BindingDB Entry DOI: 10.7270/Q29W0D0B
More data for this
Ligand-Target Pair
GABA


()
BDBM24183
PNG
(4-amino-n-[2,3-3H]butyric acid | 4-aminobutanoic a...)
Show SMILES NCCCC(O)=O
Show InChI InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
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38n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




J Neurochem 32: 713-8 (1979)


BindingDB Entry DOI: 10.7270/Q29W0D0B
More data for this
Ligand-Target Pair
GABA


()
BDBM81478
PNG
(CAS_37539-03-0 | TACA)
Show SMILES N[C@H]1[C@H]2SCC(CSc3cnn[nH]3)=C(N2C1=O)C(O)=O
Show InChI InChI=1S/C10H11N5O3S2/c11-6-8(16)15-7(10(17)18)4(3-20-9(6)15)2-19-5-1-12-14-13-5/h1,6,9H,2-3,11H2,(H,17,18)(H,12,13,14)/t6-,9-/m1/s1
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51n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




J Neurochem 32: 713-8 (1979)


BindingDB Entry DOI: 10.7270/Q29W0D0B
More data for this
Ligand-Target Pair
GABA


()
BDBM7882
PNG
(1H-imidazole | CHEMBL540 | Imidazole (Im) | US9138...)
Show SMILES c1c[nH]cn1
Show InChI InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)
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229n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




J Neurochem 32: 713-8 (1979)


BindingDB Entry DOI: 10.7270/Q29W0D0B
More data for this
Ligand-Target Pair
GABA


()
BDBM81476
PNG
(CAS_124355 | NSC_124355 | trans-3-aminocyclopentan...)
Show SMILES NC1CCC(C1)C(O)=O
Show InChI InChI=1S/C6H11NO2/c7-5-2-1-4(3-5)6(8)9/h4-5H,1-3,7H2,(H,8,9)
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266n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




J Neurochem 32: 713-8 (1979)


BindingDB Entry DOI: 10.7270/Q29W0D0B
More data for this
Ligand-Target Pair
GABA


()
BDBM50021610
PNG
(3-Guanidino-propionic acid | CHEMBL20489 | Guanidi...)
Show SMILES NC(=N)NCCC(O)=O
Show InChI InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)
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1.23E+3n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




J Neurochem 32: 713-8 (1979)


BindingDB Entry DOI: 10.7270/Q29W0D0B
More data for this
Ligand-Target Pair
GABA


()
BDBM81479
PNG
(CAS_521264 | NSC_521264 | cis-3-aminocyclopentane-...)
Show SMILES [NH3+]C1CCC(C1)C([O-])=O
Show InChI InChI=1S/C6H11NO2/c7-5-2-1-4(3-5)6(8)9/h4-5H,1-3,7H2,(H,8,9)
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4.33E+3n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




J Neurochem 32: 713-8 (1979)


BindingDB Entry DOI: 10.7270/Q29W0D0B
More data for this
Ligand-Target Pair
GABA


()
BDBM50000693
PNG
((R)-6-((S)-6-Methyl-5,6,7,8-tetrahydro-[1,3]dioxol...)
Show SMILES CN1CCc2cc3OCOc3cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1OCOc21
Show InChI InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1
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6.20E+3n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




J Neurochem 32: 713-8 (1979)


BindingDB Entry DOI: 10.7270/Q29W0D0B
More data for this
Ligand-Target Pair
GABA


()
BDBM81475
PNG
(Bicuculline methochloride,(+/-) | CAS_38641-83-7 |...)
Show SMILES CC1(OC(=O)c2c3OCOc3ccc12)C1c2cc3OCOc3cc2CC[N+]1(C)C
Show InChI InChI=1S/C22H22NO6/c1-22(14-4-5-15-19(28-11-25-15)18(14)21(24)29-22)20-13-9-17-16(26-10-27-17)8-12(13)6-7-23(20,2)3/h4-5,8-9,20H,6-7,10-11H2,1-3H3/q+1
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>1.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




J Neurochem 32: 713-8 (1979)


BindingDB Entry DOI: 10.7270/Q29W0D0B
More data for this
Ligand-Target Pair
GABA


()
BDBM81474
PNG
(CAS_124-87-8 | NSC_5311359 | Picrotoxin)
Show SMILES CC(C)(O)C1C2OC(=O)C1C1(O)CC3OC33C(=O)OC2C13C
Show InChI InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




J Neurochem 32: 713-8 (1979)


BindingDB Entry DOI: 10.7270/Q29W0D0B
More data for this
Ligand-Target Pair
GABA


()
BDBM50003624
PNG
((RS)-nipecotic acid | CHEMBL277498 | Nipecotic | P...)
Show SMILES OC(=O)C1CCCNC1
Show InChI InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)
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>1.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




J Neurochem 32: 713-8 (1979)


BindingDB Entry DOI: 10.7270/Q29W0D0B
More data for this
Ligand-Target Pair
GABA


()
BDBM50000102
PNG
(3-aminopropanoic acidbeta-alanine | Alanine-beta |...)
Show SMILES NCCC(O)=O
Show InChI InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
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>1.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




J Neurochem 32: 713-8 (1979)


BindingDB Entry DOI: 10.7270/Q29W0D0B
More data for this
Ligand-Target Pair
GABA


()
BDBM81477
PNG
(Acetylenic GABA-7 | CAS_57659-38-8 | GAMMA-ACETYLE...)
Show SMILES NC(CCC(O)=O)C#C
Show InChI InChI=1S/C6H9NO2/c1-2-5(7)3-4-6(8)9/h1,5H,3-4,7H2,(H,8,9)
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>1.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




J Neurochem 32: 713-8 (1979)


BindingDB Entry DOI: 10.7270/Q29W0D0B
More data for this
Ligand-Target Pair