Carbonic anhydrase VA

Target ID: CHEMBL4789

Organism: Homo sapiens

Type: SINGLE PROTEIN

View on ChEMBL

Molecules

Name SMILES Bioactivity Structure
HISTIDINE N[C@@H](Cc1c[nH]cn1)C(=O)O KA: 4.0 uM
FUROSEMIDE NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl Ki: 100000.0 nM
DORZOLAMIDE CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 Ki: 50000.0 nM
HISTAMINE NCCc1c[nH]cn1 KA: 2.0 uM
ACETAZOLAMIDE CC(=O)Nc1nnc(S(N)(=O)=O)s1 Ki: 250.0 nM
TOPIRAMATE CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 Ki: 250.0 nM
FERULATE COc1cc(/C=C/C(=O)O)ccc1O Inhibition: 12.0 %
ACETAMINOPHEN CC(=O)Nc1ccc(O)cc1 Vdss: 0.95 L.kg-1
DICHLORPHENAMIDE NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 Ki: 1200.0 nM
MAFENIDE NCc1ccc(S(N)(=O)=O)cc1 Ki: 25000.0 nM
VALDECOXIB Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1 Ki: 54000.0 nM
CAFFEIC ACID O=C(O)/C=C/c1ccc(O)c(O)c1 IC50: 1200000.0 nM
QUERCETIN O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 IC50: 32870.0 nM
SILDENAFIL CITRATE CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.O=C(O)CC(O)(CC(=O)O)C(=O)O IC50: 2.2 nM
LEVODOPA N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O IC50: 900000.0 nM
SULFANILAMIDE Nc1ccc(S(N)(=O)=O)cc1 Ki: 28000.0 nM
PHENYLALANINE N[C@@H](Cc1ccccc1)C(=O)O Solubility: 245000.0 ug.mL-1
ETHOXZOLAMIDE CCOc1ccc2nc(S(N)(=O)=O)sc2c1 Ki: 25.0 nM
BRINZOLAMIDE CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 Ki: 37.0 nM
IMATINIB Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 IC50: 40.0 nM
BORTEZOMIB CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O Ki: 0.62 nM
INDISULAM NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)cc1 Ki: 30.0 nM
METHAZOLAMIDE CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C Ki: 50.0 nM
ACETOHYDROXAMIC ACID CC(=O)NO IC50: 47000.0 nM

Top Fragments

SMILES Avg pKi Count Structure
c1ccccc1 4.15 240
[5*]N[5*] 7.19 181
[4*]CC 7.01 141
[16*]c1ccc(O)c(O)c1 3.48 117
[8*]C[C@H](N)C(=O)O 3.05 109