UCSF

ZINC01651831

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 11 Yes

Popular Name: phenylmethanesulfonamide phenylmethanesulfonamide

Find On: PubMed — Wikipedia — Google

CAS Numbers: 4563-33-1 , [4563-33-1]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 0.69 0.15 -12.8 2 3 0 60 171.221 2 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 101-104? Alfa-Aesar
Melting_Point 101-104° Alfa-Aesar
MP 104 TCI
MP 104 - 106 Enamine Building Blocks
MP 104...106 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
PUBCHEM_PATENT_ID EP0438230A2; EP0438230B1; EP0494774A1; EP0501568A1; EP0501568B1; EP0636131A1; EP0651749A1; US5194440; US5208248; US5298520; US5317103; US5451588; US5510359; US5510362; US5514682; US5567726; US5602162; US5602163; US5607957; US5902819; WO1993018029A1; WO199 IBM Patent Data

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 1250 0.75 Binding ≤ 10μM
CAH2-8-E Carbonic Anhydrase II (cluster #8 Of 15), Eukaryotic Eukaryotes 645 0.79 Binding ≤ 10μM
CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 1580 0.74 Binding ≤ 10μM
CAH9-9-E Carbonic Anhydrase IX (cluster #9 Of 11), Eukaryotic Eukaryotes 9300 0.64 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 645 0.79 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 1250 0.75 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 645 0.79 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 9300 0.64 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 1580 0.74 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% )

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