UCSF

ZINC13558687

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 21 Yes

Popular Name: (4R)-4-amino-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[4,5-e]thiazine-6-sulfonamide (4R)-4-amino-2-(3-methoxypropyl)…

Find On: PubMed — Wikipedia — Google

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) -2.29 -5.46 -75.17 5 8 1 134 356.471 5 ↓
Hi High (pH 8-9.5) -2.29 -5.76 -17.56 4 8 0 133 355.463 5 ↓
Hi High (pH 8-9.5) -2.29 -5.28 -46.39 3 8 -1 130 354.455 5 ↓
Mid Mid (pH 6-8) -2.29 -4.97 -81.02 4 8 0 132 355.463 5 ↓

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 1 0.60 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 128 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 1.28 0.59 Binding ≤ 1μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 128 0.46 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 1.28 0.59 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 128 0.46 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% )

No pre-computed analogs available. Try a structural similarity search.