UCSF

ZINC06932783

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 3rd, 2006 17 Yes

Popular Name: 4H-Thieno(2,3-b)thiopyran-2-sulfonamide, 5,6-dihydro-4-amino-6-methyl-, 7,7-dioxide, monohydrochloride, (4S-trans)-; L 706803; LS-152561; N-Deethyldorzolamide hydrochloride 4H-Thieno(2,3-b)thiopyran-2-sulf…

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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) -1.91 -5.06 -76.38 5 6 1 122 297.403 1 ↓
Hi High (pH 8-9.5) -1.91 -4.87 -48.25 3 6 -1 118 295.387 1 ↓
Hi High (pH 8-9.5) -1.91 -4.57 -84.08 4 6 0 119 296.395 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 2 0.72 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 1.52 0.73 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 1.52 0.73 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
Reversible hydration of carbon dioxide

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