UCSF

ZINC13488090

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 11 Yes

Popular Name: DNC006644 DNC006644

Find On: PubMed — Wikipedia — Google

Other Names:

PHENYLSULFAMIDE

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) 0.56 -1.41 -10.99 3 4 0 72 172.209 2 ↓
Mid Mid (pH 6-8) 0.56 -1.33 -39.16 2 4 -1 74 171.201 2 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0435561A2; EP0435561A3; US5208137 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 13 1.00 Binding ≤ 10μM
CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 8020 0.65 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 13 1.00 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 12 1.01 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 13 1.00 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 12 1.01 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.