UCSF

ZINC12398426

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 12th, 2008 12 Yes

Popular Name: N-benzylsulfamide N-benzylsulfamide

Find On: PubMed — Wikipedia — Google

CAS Numbers: 104-22-3 , 14101-58-7

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) 0.26 -1.31 -10.73 3 4 0 72 186.236 3 ↓

Vendor Notes

Note Type Comments Provided By
MP 107 - 109 Enamine Building Blocks
MP 107...109 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-12-E Carbonic Anhydrase I (cluster #12 Of 12), Eukaryotic Eukaryotes 133 0.80 Binding ≤ 10μM
CAH2-13-E Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic Eukaryotes 123 0.81 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 133 0.80 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 123 0.81 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 133 0.80 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 123 0.81 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.