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Compile Data Set for Download or QSAR

Found 166 hits with Last Name = 'brown' and Initial = 'sl'   
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
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50405867
PNG
(CHEMBL84600)
Show SMILES CCOC(C)(C)C(=O)Oc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C13H16N2O5S2/c1-4-19-13(2,3)11(16)20-8-5-6-9-10(7-8)21-12(15-9)22(14,17)18/h5-7H,4H2,1-3H3,(H2,14,17,18)
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n/an/a 1.20n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibition of human Carbonic Anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50405850
PNG
(CHEMBL84649)
Show SMILES COC(C)(C)C(=O)Oc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C12H14N2O5S2/c1-12(2,18-3)10(15)19-7-4-5-8-9(6-7)20-11(14-8)21(13,16)17/h4-6H,1-3H3,(H2,13,16,17)
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n/an/a 1.20n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibition of human Carbonic Anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50405844
PNG
(CHEMBL84151)
Show SMILES CN(C)OS(=O)(=O)c1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C9H11N3O5S3/c1-12(2)17-20(15,16)6-3-4-7-8(5-6)18-9(11-7)19(10,13)14/h3-5H,1-2H3,(H2,10,13,14)
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n/an/a 1.20n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibition of human Carbonic Anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50405861
PNG
(CHEMBL309608)
Show SMILES COCCOC(C)(C)C(=O)Oc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C14H18N2O6S2/c1-14(2,21-7-6-20-3)12(17)22-9-4-5-10-11(8-9)23-13(16-10)24(15,18)19/h4-5,8H,6-7H2,1-3H3,(H2,15,18,19)
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n/an/a 1.40n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibition of human Carbonic Anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50405859
PNG
(CHEMBL83708)
Show SMILES CCCCCCCC(=O)Oc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C15H20N2O4S2/c1-2-3-4-5-6-7-14(18)21-11-8-9-12-13(10-11)22-15(17-12)23(16,19)20/h8-10H,2-7H2,1H3,(H2,16,19,20)
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n/an/a 1.60n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Carbonic anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50405854
PNG
(CHEMBL311904)
Show SMILES CN(C)C(=O)Oc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C10H11N3O4S2/c1-13(2)10(14)17-6-3-4-7-8(5-6)18-9(12-7)19(11,15)16/h3-5H,1-2H3,(H2,11,15,16)
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n/an/a 1.60n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibition of human Carbonic Anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50405856
PNG
(CHEMBL311548)
Show SMILES CCCCOS(=O)(=O)c1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C11H14N2O5S3/c1-2-3-6-18-21(16,17)8-4-5-9-10(7-8)19-11(13-9)20(12,14)15/h4-5,7H,2-3,6H2,1H3,(H2,12,14,15)
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n/an/a 1.80n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibition of human Carbonic Anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50405862
PNG
(CHEMBL310848)
Show SMILES CCOP(=O)(OCC)Oc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C11H15N2O6PS2/c1-3-17-20(14,18-4-2)19-8-5-6-9-10(7-8)21-11(13-9)22(12,15)16/h5-7H,3-4H2,1-2H3,(H2,12,15,16)
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n/an/a 1.80n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibition of human Carbonic Anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50405863
PNG
(CHEMBL81688)
Show SMILES CC(=O)Oc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C9H8N2O4S2/c1-5(12)15-6-2-3-7-8(4-6)16-9(11-7)17(10,13)14/h2-4H,1H3,(H2,10,13,14)
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n/an/a 2n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibition of human Carbonic Anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50405871
PNG
(CHEMBL79324)
Show SMILES C\C=C\C(=O)Oc1ccc2sc(nc2c1)S(N)(=O)=O
Show InChI InChI=1S/C11H10N2O4S2/c1-2-3-10(14)17-7-4-5-9-8(6-7)13-11(18-9)19(12,15)16/h2-6H,1H3,(H2,12,15,16)/b3-2+
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n/an/a 2.10n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Carbonic anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50405853
PNG
(CHEMBL79951)
Show SMILES CC(C)COC(=O)Oc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C12H14N2O5S2/c1-7(2)6-18-12(15)19-8-3-4-9-10(5-8)20-11(14-9)21(13,16)17/h3-5,7H,6H2,1-2H3,(H2,13,16,17)
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n/an/a 2.20n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibition of human Carbonic Anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50405847
PNG
(CHEMBL86282)
Show SMILES CCN(CC)CC1CCC(CC1)C(=O)Oc1ccc2nc(sc2c1)S(N)(=O)=O |(3.47,-2.89,;3.51,-4.43,;4.85,-5.14,;6.17,-4.34,;6.14,-2.8,;4.91,-6.68,;3.59,-7.48,;3.62,-9.02,;2.32,-9.83,;.97,-9.11,;.91,-7.57,;2.22,-6.77,;-.34,-9.92,;-1.69,-9.18,;-.29,-11.46,;1.07,-12.2,;1.1,-13.74,;2.45,-14.45,;3.76,-13.64,;5.24,-14.08,;6.11,-12.81,;5.14,-11.59,;3.7,-12.1,;2.35,-11.4,;7.64,-12.8,;9.18,-12.8,;8.41,-14.12,;8.4,-11.46,)|
Show InChI InChI=1S/C19H27N3O4S2/c1-3-22(4-2)12-13-5-7-14(8-6-13)18(23)26-15-9-10-16-17(11-15)27-19(21-16)28(20,24)25/h9-11,13-14H,3-8,12H2,1-2H3,(H2,20,24,25)
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n/an/a 2.80n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibition of human Carbonic Anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50405841
PNG
(CHEMBL84224)
Show SMILES Cn1cccc1C(=O)Oc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C13H11N3O4S2/c1-16-6-2-3-10(16)12(17)20-8-4-5-9-11(7-8)21-13(15-9)22(14,18)19/h2-7H,1H3,(H2,14,18,19)
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n/an/a 2.90n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibition of human Carbonic Anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10882
PNG
(6-ethoxy-1,3-benzothiazole-2-sulfonamide | CHEMBL1...)
Show SMILES CCOc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)
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n/an/a 3n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibition of human Carbonic Anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50405848
PNG
(CHEMBL83165)
Show SMILES CCCCCCCCCCCC(=O)Oc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C19H28N2O4S2/c1-2-3-4-5-6-7-8-9-10-11-18(22)25-15-12-13-16-17(14-15)26-19(21-16)27(20,23)24/h12-14H,2-11H2,1H3,(H2,20,23,24)
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n/an/a 3.10n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Carbonic anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50405852
PNG
(CHEMBL312635)
Show SMILES CCCC(=O)Oc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C11H12N2O4S2/c1-2-3-10(14)17-7-4-5-8-9(6-7)18-11(13-8)19(12,15)16/h4-6H,2-3H2,1H3,(H2,12,15,16)
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n/an/a 3.20n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibition of human Carbonic Anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50405866
PNG
(CHEMBL311810)
Show SMILES CCOCCOCCOC(C)(C)C(=O)Oc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C17H24N2O7S2/c1-4-23-7-8-24-9-10-25-17(2,3)15(20)26-12-5-6-13-14(11-12)27-16(19-13)28(18,21)22/h5-6,11H,4,7-10H2,1-3H3,(H2,18,21,22)
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n/an/a 3.20n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibition of human Carbonic Anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50405846
PNG
(CHEMBL85558)
Show SMILES COCC(=O)Oc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C10H10N2O5S2/c1-16-5-9(13)17-6-2-3-7-8(4-6)18-10(12-7)19(11,14)15/h2-4H,5H2,1H3,(H2,11,14,15)
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n/an/a 3.5n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibition of human Carbonic Anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50405851
PNG
(CHEMBL82510)
Show SMILES COc1cccc(OC)c1C(=O)Oc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C16H14N2O6S2/c1-22-11-4-3-5-12(23-2)14(11)15(19)24-9-6-7-10-13(8-9)25-16(18-10)26(17,20)21/h3-8H,1-2H3,(H2,17,20,21)
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n/an/a 4n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibition of human Carbonic Anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50405838
PNG
(CHEMBL442751)
Show SMILES CCCCCC(=O)Oc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C13H16N2O4S2/c1-2-3-4-5-12(16)19-9-6-7-10-11(8-9)20-13(15-10)21(14,17)18/h6-8H,2-5H2,1H3,(H2,14,17,18)
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n/an/a 4n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibition of human Carbonic Anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50405865
PNG
(CHEMBL312593)
Show SMILES CC(C)(C)C(=O)Oc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C12H14N2O4S2/c1-12(2,3)10(15)18-7-4-5-8-9(6-7)19-11(14-8)20(13,16)17/h4-6H,1-3H3,(H2,13,16,17)
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n/an/a 4n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibition of human Carbonic Anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50405870
PNG
(CHEMBL82230)
Show SMILES CCCC(=O)Oc1ccc2sc(nc2c1)S(N)(=O)=O
Show InChI InChI=1S/C11H12N2O4S2/c1-2-3-10(14)17-7-4-5-9-8(6-7)13-11(18-9)19(12,15)16/h4-6H,2-3H2,1H3,(H2,12,15,16)
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n/an/a 4n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibition of human Carbonic Anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10874
PNG
(6-hydroxy-1,3-benzothiazole-2-sulfonamide | CHEMBL...)
Show SMILES NS(=O)(=O)c1nc2ccc(O)cc2s1
Show InChI InChI=1S/C7H6N2O3S2/c8-14(11,12)7-9-5-2-1-4(10)3-6(5)13-7/h1-3,10H,(H2,8,11,12)
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n/an/a 4n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibition of human Carbonic Anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50405857
PNG
(CHEMBL79340)
Show SMILES CN(C)Cc1ccc(cc1)C(=O)Oc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C17H17N3O4S2/c1-20(2)10-11-3-5-12(6-4-11)16(21)24-13-7-8-14-15(9-13)25-17(19-14)26(18,22)23/h3-9H,10H2,1-2H3,(H2,18,22,23)
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n/an/a 4n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Carbonic anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50405837
PNG
(CHEMBL84021)
Show SMILES Cc1ccc(OS(=O)(=O)c2ccc3nc(sc3c2)S(N)(=O)=O)cc1
Show InChI InChI=1S/C14H12N2O5S3/c1-9-2-4-10(5-3-9)21-24(19,20)11-6-7-12-13(8-11)22-14(16-12)23(15,17)18/h2-8H,1H3,(H2,15,17,18)
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n/an/a 4.10n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibition of human Carbonic Anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50405842
PNG
(CHEMBL79738)
Show SMILES NS(=O)(=O)c1nc2cc(O)ccc2s1
Show InChI InChI=1S/C7H6N2O3S2/c8-14(11,12)7-9-5-3-4(10)1-2-6(5)13-7/h1-3,10H,(H2,8,11,12)
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n/an/a 5n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibition of human Carbonic Anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50405843
PNG
(CHEMBL312813)
Show SMILES NS(=O)(=O)c1nc2ccc(OC(=O)C3CCCCC3)cc2s1
Show InChI InChI=1S/C14H16N2O4S2/c15-22(18,19)14-16-11-7-6-10(8-12(11)21-14)20-13(17)9-4-2-1-3-5-9/h6-9H,1-5H2,(H2,15,18,19)
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n/an/a 6n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibition of human Carbonic Anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50405839
PNG
(CHEMBL311089)
Show SMILES NS(=O)(=O)c1nc2ccc(OC(=O)CC3CCCC3)cc2s1
Show InChI InChI=1S/C14H16N2O4S2/c15-22(18,19)14-16-11-6-5-10(8-12(11)21-14)20-13(17)7-9-3-1-2-4-9/h5-6,8-9H,1-4,7H2,(H2,15,18,19)
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n/an/a 6n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Carbonic anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50405872
PNG
(CHEMBL82557)
Show SMILES CC(C)C(=O)Oc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C11H12N2O4S2/c1-6(2)10(14)17-7-3-4-8-9(5-7)18-11(13-8)19(12,15)16/h3-6H,1-2H3,(H2,12,15,16)
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n/an/a 6.80n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibition of human Carbonic Anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50405840
PNG
(CHEMBL80028)
Show SMILES CCOC(=O)Oc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C10H10N2O5S2/c1-2-16-10(13)17-6-3-4-7-8(5-6)18-9(12-7)19(11,14)15/h3-5H,2H2,1H3,(H2,11,14,15)
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n/an/a 6.80n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibition of human Carbonic Anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50405845
PNG
(CHEMBL82643)
Show SMILES NS(=O)(=O)c1nc2ccc(OC(=O)c3ccccc3)cc2s1
Show InChI InChI=1S/C14H10N2O4S2/c15-22(18,19)14-16-11-7-6-10(8-12(11)21-14)20-13(17)9-4-2-1-3-5-9/h1-8H,(H2,15,18,19)
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n/an/a 8n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Carbonic anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50405855
PNG
(CHEMBL310291)
Show SMILES CC(C)(C)OC(=O)Oc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C12H14N2O5S2/c1-12(2,3)19-11(15)18-7-4-5-8-9(6-7)20-10(14-8)21(13,16)17/h4-6H,1-3H3,(H2,13,16,17)
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n/an/a 10n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibition of human Carbonic Anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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n/an/a 10n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibition of human Carbonic Anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50405868
PNG
(CHEMBL311440)
Show SMILES NS(=O)(=O)c1nc2ccc(OC(=O)Cc3ccc(Cl)cc3)cc2s1
Show InChI InChI=1S/C15H11ClN2O4S2/c16-10-3-1-9(2-4-10)7-14(19)22-11-5-6-12-13(8-11)23-15(18-12)24(17,20)21/h1-6,8H,7H2,(H2,17,20,21)
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n/an/a 10n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Carbonic anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50405869
PNG
(CHEMBL420961)
Show SMILES NS(=O)(=O)c1nc2ccc(OC(=O)\C=C\c3ccccc3)cc2s1
Show InChI InChI=1S/C16H12N2O4S2/c17-24(20,21)16-18-13-8-7-12(10-14(13)23-16)22-15(19)9-6-11-4-2-1-3-5-11/h1-10H,(H2,17,20,21)/b9-6+
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n/an/a 15n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Carbonic anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10881
PNG
(CHEMBL288100 | METHAZOLAMIDE | MZA3 | Methazolamid...)
Show SMILES CC(=O)N=c1sc(nn1C)S(N)(=O)=O |w:3.2|
Show InChI InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)
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n/an/a 21n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibition of human Carbonic Anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50405864
PNG
(CHEMBL79608)
Show SMILES CC(C)(C)C(=O)Oc1ccc2nc(sc2c1N)S(N)(=O)=O
Show InChI InChI=1S/C12H15N3O4S2/c1-12(2,3)10(16)19-7-5-4-6-9(8(7)13)20-11(15-6)21(14,17)18/h4-5H,13H2,1-3H3,(H2,14,17,18)
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n/an/a 25n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Carbonic anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50405849
PNG
(CHEMBL84169)
Show SMILES NS(=O)(=O)c1nc2ccc(OC(=O)Cc3ccccc3)cc2s1
Show InChI InChI=1S/C15H12N2O4S2/c16-23(19,20)15-17-12-7-6-11(9-13(12)22-15)21-14(18)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,16,19,20)
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n/an/a 30n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Carbonic anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50405860
PNG
(CHEMBL79472)
Show SMILES CC(C)(C)C(=O)Nc1c(OC(=O)C(C)(C)C)ccc2nc(sc12)S(N)(=O)=O
Show InChI InChI=1S/C17H23N3O5S2/c1-16(2,3)13(21)20-11-10(25-14(22)17(4,5)6)8-7-9-12(11)26-15(19-9)27(18,23)24/h7-8H,1-6H3,(H,20,21)(H2,18,23,24)
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n/an/a 32n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibition of human Carbonic Anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10883
PNG
(4,5-dichlorobenzene-1,3-disulfonamide | CHEMBL17 |...)
Show SMILES NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)
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n/an/a 40n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibition of human Carbonic Anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50405858
PNG
(CHEMBL80096)
Show SMILES CN(C)c1ccc(cc1)C(=O)Oc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C16H15N3O4S2/c1-19(2)11-5-3-10(4-6-11)15(20)23-12-7-8-13-14(9-12)24-16(18-13)25(17,21)22/h3-9H,1-2H3,(H2,17,21,22)
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n/an/a 60n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Carbonic anhydrase II


J Med Chem 32: 2486-92 (1989)


BindingDB Entry DOI: 10.7270/Q27P90KQ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50344942
PNG
(CHEMBL532 | E-MYCIN E | ERYTHROMYCIN | ERYTHROMYCI...)
Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O |r|
Show InChI InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
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n/an/a 190n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate measured in 25 to 30 mins by time dependent inhibition a...


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50254851
PNG
(3-Cyclohexyl-1-[4'-((3R,5S)-3,5-dimethyl-piperazin...)
Show SMILES COc1cccc(CCN(Cc2ccccc2-c2ccc(CN3C[C@H](C)N[C@H](C)C3)cc2)C(=O)NC2CCCCC2)c1 |r|
Show InChI InChI=1S/C36H48N4O2/c1-27-23-39(24-28(2)37-27)25-30-16-18-31(19-17-30)35-15-8-7-11-32(35)26-40(36(41)38-33-12-5-4-6-13-33)21-20-29-10-9-14-34(22-29)42-3/h7-11,14-19,22,27-28,33,37H,4-6,12-13,20-21,23-26H2,1-3H3,(H,38,41)/t27-,28+
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n/an/a 200n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using diethoxyfluorescein substrate


Bioorg Med Chem Lett 18: 6429-36 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.072
BindingDB Entry DOI: 10.7270/Q2HQ3ZR3
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50254851
PNG
(3-Cyclohexyl-1-[4'-((3R,5S)-3,5-dimethyl-piperazin...)
Show SMILES COc1cccc(CCN(Cc2ccccc2-c2ccc(CN3C[C@H](C)N[C@H](C)C3)cc2)C(=O)NC2CCCCC2)c1 |r|
Show InChI InChI=1S/C36H48N4O2/c1-27-23-39(24-28(2)37-27)25-30-16-18-31(19-17-30)35-15-8-7-11-32(35)26-40(36(41)38-33-12-5-4-6-13-33)21-20-29-10-9-14-34(22-29)42-3/h7-11,14-19,22,27-28,33,37H,4-6,12-13,20-21,23-26H2,1-3H3,(H,38,41)/t27-,28+
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n/an/a 400n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using phenylpiperazinylmethylbenzylresofurin substrate


Bioorg Med Chem Lett 18: 6429-36 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.072
BindingDB Entry DOI: 10.7270/Q2HQ3ZR3
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50254968
PNG
(CHEMBL479418 | [4'-((3R,5S)-3,5-Dimethyl-piperazin...)
Show SMILES C[C@H]1CN(Cc2ccc(cc2)-c2ccccc2C(=O)N2CCC(Cc3ccc(F)cc3)CC2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C32H38FN3O/c1-23-20-35(21-24(2)34-23)22-27-7-11-28(12-8-27)30-5-3-4-6-31(30)32(37)36-17-15-26(16-18-36)19-25-9-13-29(33)14-10-25/h3-14,23-24,26,34H,15-22H2,1-2H3/t23-,24+
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n/an/a 500n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using phenylpiperazinylmethylbenzylresofurin substrate


Bioorg Med Chem Lett 18: 6429-36 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.072
BindingDB Entry DOI: 10.7270/Q2HQ3ZR3
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50254968
PNG
(CHEMBL479418 | [4'-((3R,5S)-3,5-Dimethyl-piperazin...)
Show SMILES C[C@H]1CN(Cc2ccc(cc2)-c2ccccc2C(=O)N2CCC(Cc3ccc(F)cc3)CC2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C32H38FN3O/c1-23-20-35(21-24(2)34-23)22-27-7-11-28(12-8-27)30-5-3-4-6-31(30)32(37)36-17-15-26(16-18-36)19-25-9-13-29(33)14-10-25/h3-14,23-24,26,34H,15-22H2,1-2H3/t23-,24+
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n/an/a 600n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using diethoxyfluorescein substrate


Bioorg Med Chem Lett 18: 6429-36 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.072
BindingDB Entry DOI: 10.7270/Q2HQ3ZR3
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50254931
PNG
(4'-((3R,5S)-3,5-Dimethyl-piperazin-1-ylmethyl)-bip...)
Show SMILES CCN(CCc1ccccc1)C(=O)c1ccccc1-c1ccc(CN2C[C@H](C)N[C@H](C)C2)cc1 |r|
Show InChI InChI=1S/C30H37N3O/c1-4-33(19-18-25-10-6-5-7-11-25)30(34)29-13-9-8-12-28(29)27-16-14-26(15-17-27)22-32-20-23(2)31-24(3)21-32/h5-17,23-24,31H,4,18-22H2,1-3H3/t23-,24+
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n/an/a 900n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using diethoxyfluorescein substrate


Bioorg Med Chem Lett 18: 6429-36 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.072
BindingDB Entry DOI: 10.7270/Q2HQ3ZR3
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50247157
PNG
((3-(4-(((3R,5S)-3,5-dimethylpiperazin-1-yl)methyl)...)
Show SMILES C[C@H]1CN(Cc2ccc(cc2)-c2cccnc2C(=O)N2CCC(CC2)Nc2ccc(F)cc2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C30H36FN5O/c1-21-18-35(19-22(2)33-21)20-23-5-7-24(8-6-23)28-4-3-15-32-29(28)30(37)36-16-13-27(14-17-36)34-26-11-9-25(31)10-12-26/h3-12,15,21-22,27,33-34H,13-14,16-20H2,1-2H3/t21-,22+
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n/an/a 1.40E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate measured in 25 to 30 mins by time dependent inhibition a...


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50254892
PNG
(2-(3-Chloro-phenyl)-N-[4'-((3R,5S)-3,5-dimethyl-pi...)
Show SMILES C[C@H]1CN(Cc2ccc(cc2)-c2ccccc2CN(C)C(=O)Cc2cccc(Cl)c2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C29H34ClN3O/c1-21-17-33(18-22(2)31-21)19-23-11-13-25(14-12-23)28-10-5-4-8-26(28)20-32(3)29(34)16-24-7-6-9-27(30)15-24/h4-15,21-22,31H,16-20H2,1-3H3/t21-,22+
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n/an/a 1.40E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using diethoxyfluorescein substrate


Bioorg Med Chem Lett 18: 6429-36 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.072
BindingDB Entry DOI: 10.7270/Q2HQ3ZR3
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50254892
PNG
(2-(3-Chloro-phenyl)-N-[4'-((3R,5S)-3,5-dimethyl-pi...)
Show SMILES C[C@H]1CN(Cc2ccc(cc2)-c2ccccc2CN(C)C(=O)Cc2cccc(Cl)c2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C29H34ClN3O/c1-21-17-33(18-22(2)31-21)19-23-11-13-25(14-12-23)28-10-5-4-8-26(28)20-32(3)29(34)16-24-7-6-9-27(30)15-24/h4-15,21-22,31H,16-20H2,1-3H3/t21-,22+
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n/an/a 1.50E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using phenylpiperazinylmethylbenzylresofurin substrate


Bioorg Med Chem Lett 18: 6429-36 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.072
BindingDB Entry DOI: 10.7270/Q2HQ3ZR3
More data for this
Ligand-Target Pair
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