UCSF

ZINC01847418

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 9th, 2004 13 Yes

Popular Name: benzo[d]thiazole-2-sulfonamide benzo[d]thiazole-2-sulfonamide

Find On: PubMed — Wikipedia — Google

CAS Numbers: 433-17-0 , [433-17-0]

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) 1.35 -0.77 -31.07 3 4 1 74 215.279 1 ↓
Hi High (pH 8-9.5) 1.35 -0.76 -48.65 1 4 -1 71 213.263 1 ↓
Hi High (pH 8-9.5) 1.35 -0.29 -25.9 2 4 0 72 214.271 1 ↓
Mid Mid (pH 6-8) 1.35 -1.24 -15.57 2 4 0 73 214.271 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 177 - 179 Enamine Building Blocks
MP 177...179 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 95 0.76 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 30 0.81 Binding ≤ 10μM
CAH7-7-E Carbonic Anhydrase VII (cluster #7 Of 8), Eukaryotic Eukaryotes 4 0.90 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 95 0.76 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 30 0.81 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 4 0.90 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 95 0.76 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 30 0.81 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 4 0.90 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.