UCSF

ZINC03974870

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 28th, 2005 15 Yes

Popular Name: C(CN)C(=O)Nc1nnc(s1)S(=O)(=O)N C(CN)C(=O)Nc1nnc(s1)S(=O)(=O)N

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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) -2.11 -6.21 -64.99 6 8 1 143 252.301 4 ↓
Mid Mid (pH 6-8) -2.11 -5.72 -87.11 5 8 0 140 251.293 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-10-E Carbonic Anhydrase I (cluster #10 Of 12), Eukaryotic Eukaryotes 455 0.59 Binding ≤ 10μM
CAH2-11-E Carbonic Anhydrase II (cluster #11 Of 15), Eukaryotic Eukaryotes 3 0.80 Binding ≤ 10μM
CAH4-12-E Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic Eukaryotes 125 0.64 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 455 0.59 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 3 0.80 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 125 0.64 Binding ≤ 1μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 125 0.64 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 455 0.59 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 3 0.80 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 125 0.64 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 125 0.64 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% )