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Compile Data Set for Download or QSAR

Found 22 hits of ki data for polymerid = 10500   
Target
(Institution)
LigandTarget
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
β-Carbonic anhydrase 3 (CA 3)


(Mycobacterium tuberculosis)
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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110n/an/an/an/an/an/an/an/a



UniversitÓ degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...


J Enzyme Inhib Med Chem 28: 392-6 (2013)

More data for this
Ligand-Target Pair
β-Carbonic anhydrase 3 (CA 3)


(Mycobacterium tuberculosis)
BDBM50146462
PNG
((2E)-3-(2-hydroxyphenyl)-2-propenoic acid | (2E)-3...)
Show SMILES OC(=O)\C=C\c1ccccc1O
Show InChI InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+
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120n/an/an/an/an/an/an/an/a



UniversitÓ degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...


J Enzyme Inhib Med Chem 28: 392-6 (2013)

More data for this
Ligand-Target Pair
β-Carbonic anhydrase 3 (CA 3)


(Mycobacterium tuberculosis)
BDBM50405325
PNG
(4-Iodobenzoic acid (2) | CHEMBL101265)
Show SMILES OC(=O)c1ccc(I)cc1
Show InChI InChI=1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
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140n/an/an/an/an/an/an/an/a



UniversitÓ degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...


J Enzyme Inhib Med Chem 28: 392-6 (2013)

More data for this
Ligand-Target Pair
β-Carbonic anhydrase 3 (CA 3)


(Mycobacterium tuberculosis)
BDBM11622
PNG
(β-CA inhibitor, 1 | 2-N-(4-amino-3-chlorobenz...)
Show SMILES Nc1ccc(cc1Cl)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C8H8ClN5O4S3/c9-5-3-4(1-2-6(5)10)21(17,18)14-7-12-13-8(19-7)20(11,15)16/h1-3H,10H2,(H,12,14)(H2,11,15,16)
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170 -9.23n/an/an/an/an/a8.325



UniversitÓ degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...


J Enzyme Inhib Med Chem 28: 384-7 (2013)

More data for this
Ligand-Target Pair
β-Carbonic anhydrase 3 (CA 3)


(Mycobacterium tuberculosis)
BDBM239164
PNG
(4-Cyanobenzoic acid (3))
Show SMILES OC(=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C8H5NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H,10,11)
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190n/an/an/an/an/an/an/an/a



UniversitÓ degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...


J Enzyme Inhib Med Chem 28: 392-6 (2013)

More data for this
Ligand-Target Pair
β-Carbonic anhydrase 3 (CA 3)


(Mycobacterium tuberculosis)
BDBM11626
PNG
(β-CA inhibitor, 2 | 2-N-(4-amino-3-bromo-5-fl...)
Show SMILES Nc1c(F)cc(cc1Br)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C8H7BrFN5O4S3/c9-4-1-3(2-5(10)6(4)11)22(18,19)15-7-13-14-8(20-7)21(12,16)17/h1-2H,11H2,(H,13,15)(H2,12,16,17)
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270 -8.95n/an/an/an/an/a8.325



UniversitÓ degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...


J Enzyme Inhib Med Chem 28: 384-7 (2013)

More data for this
Ligand-Target Pair
β-Carbonic anhydrase 3 (CA 3)


(Mycobacterium tuberculosis)
BDBM11627
PNG
(β-CA inhibitor, 3 | 2-N-(4-amino-3-fluoro-5-i...)
Show SMILES Nc1c(F)cc(cc1I)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C8H7FIN5O4S3/c9-4-1-3(2-5(10)6(4)11)22(18,19)15-7-13-14-8(20-7)21(12,16)17/h1-2H,11H2,(H,13,15)(H2,12,16,17)
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300 -8.89n/an/an/an/an/a8.325



UniversitÓ degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...


J Enzyme Inhib Med Chem 28: 384-7 (2013)

More data for this
Ligand-Target Pair
β-Carbonic anhydrase 3 (CA 3)


(Mycobacterium tuberculosis)
BDBM10886
PNG
(2-N-benzene-1,3,4-thiadiazole-2,5-disulfonamide | ...)
Show SMILES NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1
Show InChI InChI=1S/C8H8N4O4S3/c9-18(13,14)8-11-10-7(17-8)12-19(15,16)6-4-2-1-3-5-6/h1-5H,(H,10,12)(H2,9,13,14)
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340 -8.82n/an/an/an/an/a8.325



UniversitÓ degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...


J Enzyme Inhib Med Chem 28: 384-7 (2013)

More data for this
Ligand-Target Pair
β-Carbonic anhydrase 3 (CA 3)


(Mycobacterium tuberculosis)
BDBM50214744
PNG
((2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic aci...)
Show SMILES COc1cc(\C=C\C(O)=O)ccc1O
Show InChI InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
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360n/an/an/an/an/an/an/an/a



UniversitÓ degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...


J Enzyme Inhib Med Chem 28: 392-6 (2013)

More data for this
Ligand-Target Pair
β-Carbonic anhydrase 3 (CA 3)


(Mycobacterium tuberculosis)
BDBM239165
PNG
(4-Acetamidobenzoic acid (4))
Show SMILES CC(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
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480n/an/an/an/an/an/an/an/a



UniversitÓ degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...


J Enzyme Inhib Med Chem 28: 392-6 (2013)

More data for this
Ligand-Target Pair
β-Carbonic anhydrase 3 (CA 3)


(Mycobacterium tuberculosis)
BDBM50405310
PNG
(4-Nitrobenzoic acid (5) | CHEMBL101263)
Show SMILES OC(=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)
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520n/an/an/an/an/an/an/an/a



UniversitÓ degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...


J Enzyme Inhib Med Chem 28: 392-6 (2013)

More data for this
Ligand-Target Pair
β-Carbonic anhydrase 3 (CA 3)


(Mycobacterium tuberculosis)
BDBM4375
PNG
((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | (2...)
Show SMILES OC(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
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570n/an/an/an/an/an/an/an/a



UniversitÓ degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...


J Enzyme Inhib Med Chem 28: 392-6 (2013)

More data for this
Ligand-Target Pair
β-Carbonic anhydrase 3 (CA 3)


(Mycobacterium tuberculosis)
BDBM4374
PNG
((2E)-3-(4-hydroxyphenyl)prop-2-enoic acid | (2E)-3...)
Show SMILES OC(=O)\C=C\c1ccc(O)cc1
Show InChI InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
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600n/an/an/an/an/an/an/an/a



UniversitÓ degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...


J Enzyme Inhib Med Chem 28: 392-6 (2013)

More data for this
Ligand-Target Pair
β-Carbonic anhydrase 3 (CA 3)


(Mycobacterium tuberculosis)
BDBM239163
PNG
(4-Bromobenzoic acid (1))
Show SMILES OC(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
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970n/an/an/an/an/an/an/an/a



UniversitÓ degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...


J Enzyme Inhib Med Chem 28: 392-6 (2013)

More data for this
Ligand-Target Pair
β-Carbonic anhydrase 3 (CA 3)


(Mycobacterium tuberculosis)
BDBM11611
PNG
(β-CA inhibitor, 10 | 4-Amino-3,5-dibromobenze...)
Show SMILES Nc1c(Br)cc(cc1Br)S(N)(=O)=O
Show InChI InChI=1S/C6H6Br2N2O2S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2H,9H2,(H2,10,11,12)
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2.03E+3 -7.76n/an/an/an/an/a8.325



UniversitÓ degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...


J Enzyme Inhib Med Chem 28: 384-7 (2013)

More data for this
Ligand-Target Pair
β-Carbonic anhydrase 3 (CA 3)


(Mycobacterium tuberculosis)
BDBM11608
PNG
(β-CA inhibitor, 7 | 4-Amino-3,5-dichlorobenze...)
Show SMILES Nc1c(Cl)cc(cc1Cl)S(N)(=O)=O
Show InChI InChI=1S/C6H6Cl2N2O2S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2H,9H2,(H2,10,11,12)
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2.66E+3 -7.60n/an/an/an/an/a8.325



UniversitÓ degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...


J Enzyme Inhib Med Chem 28: 384-7 (2013)

More data for this
Ligand-Target Pair
β-Carbonic anhydrase 3 (CA 3)


(Mycobacterium tuberculosis)
BDBM11610
PNG
(β-CA inhibitor, 9 | 4-Amino-3-chloro-5-iodobe...)
Show SMILES Nc1c(Cl)cc(cc1I)S(N)(=O)=O
Show InChI InChI=1S/C6H6ClIN2O2S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2H,9H2,(H2,10,11,12)
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2.67E+3 -7.60n/an/an/an/an/a8.325



UniversitÓ degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...


J Enzyme Inhib Med Chem 28: 384-7 (2013)

More data for this
Ligand-Target Pair
β-Carbonic anhydrase 3 (CA 3)


(Mycobacterium tuberculosis)
BDBM11609
PNG
(β-CA inhibitor, 8 | 4-Amino-5-bromo-3-chlorob...)
Show SMILES Nc1c(Cl)cc(cc1Br)S(N)(=O)=O
Show InChI InChI=1S/C6H6BrClN2O2S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2H,9H2,(H2,10,11,12)
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2.69E+3 -7.59n/an/an/an/an/a8.325



UniversitÓ degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...


J Enzyme Inhib Med Chem 28: 384-7 (2013)

More data for this
Ligand-Target Pair
β-Carbonic anhydrase 3 (CA 3)


(Mycobacterium tuberculosis)
BDBM11607
PNG
(β-CA inhibitor, 6 | 4-Amino-3-fluoro-5-iodobe...)
Show SMILES Nc1c(F)cc(cc1I)S(N)(=O)=O
Show InChI InChI=1S/C6H6FIN2O2S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2H,9H2,(H2,10,11,12)
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2.79E+3 -7.57n/an/an/an/an/a8.325



UniversitÓ degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...


J Enzyme Inhib Med Chem 28: 384-7 (2013)

More data for this
Ligand-Target Pair
β-Carbonic anhydrase 3 (CA 3)


(Mycobacterium tuberculosis)
BDBM11605
PNG
(β-CA inhibitor, 4 | 4-Amino-5-chloro-3-fluoro...)
Show SMILES Nc1c(F)cc(cc1Cl)S(N)(=O)=O
Show InChI InChI=1S/C6H6ClFN2O2S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2H,9H2,(H2,10,11,12)
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3.02E+3 -7.53n/an/an/an/an/a8.325



UniversitÓ degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...


J Enzyme Inhib Med Chem 28: 384-7 (2013)

More data for this
Ligand-Target Pair
β-Carbonic anhydrase 3 (CA 3)


(Mycobacterium tuberculosis)
BDBM11606
PNG
(β-CA inhibitor, 5 | 4-Amino-5-bromo-3-fluorob...)
Show SMILES Nc1c(F)cc(cc1Br)S(N)(=O)=O
Show InChI InChI=1S/C6H6BrFN2O2S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2H,9H2,(H2,10,11,12)
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3.19E+3 -7.49n/an/an/an/an/a8.325



UniversitÓ degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...


J Enzyme Inhib Med Chem 28: 384-7 (2013)

More data for this
Ligand-Target Pair
β-Carbonic anhydrase 3 (CA 3)


(Mycobacterium tuberculosis)
BDBM10857
PNG
(4-aminobenzene-1-sulfonamide | CHEMBL21 | Sulfanil...)
Show SMILES Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)
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7.11E+3n/an/an/an/an/an/an/an/a



UniversitÓ degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...


J Enzyme Inhib Med Chem 28: 392-6 (2013)

More data for this
Ligand-Target Pair