UCSF

ZINC00897236

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 28th, 2004 20 No

Popular Name: Trichlormethiazide Trichlormethiazide

Find On: PubMed — Wikipedia — Google

CAS Numbers: 133-67-5 , 594-65-0 , [594-65-0]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.11 -3.72 -17.55 4 7 0 118 380.662 2 ↓
Mid Mid (pH 6-8) 1.11 -4.23 -39.73 3 7 -1 120 379.654 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 4.15e-01 g/l DrugBank-approved
Therapy diuretic, antihypertensive SMDC Iconix

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 345 0.45 Binding ≤ 10μM
CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 312 0.46 Binding ≤ 10μM
CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 645 0.43 Binding ≤ 10μM
CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 3450 0.38 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 91 0.49 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 449 0.44 Binding ≤ 10μM
CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 763 0.43 Binding ≤ 10μM
CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 134 0.48 Binding ≤ 10μM
CAH6-7-E Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic Eukaryotes 2459 0.39 Binding ≤ 10μM
CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 8 0.57 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 87 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 345 0.45 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 91 0.49 Binding ≤ 1μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 449 0.44 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 87 0.49 Binding ≤ 1μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 763 0.43 Binding ≤ 1μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 134 0.48 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 7.9 0.57 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 312 0.46 Binding ≤ 1μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 645 0.43 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 345 0.45 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 91 0.49 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 449 0.44 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 87 0.49 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 763 0.43 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 134 0.48 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 2459 0.39 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 7.9 0.57 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 312 0.46 Binding ≤ 10μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 645 0.43 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 3450 0.38 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Erythrocytes take up carbon dioxide and release oxygen
Erythrocytes take up oxygen and release carbon dioxide
Regulation of gene expression by Hypoxia-inducible Factor
Reversible hydration of carbon dioxide

Analogs ( Draw Identity 99% 90% 80% 70% )