UCSF

ZINC05665427

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2006 17 Yes

Popular Name: N-(2-chloro-4-nitro-phenyl)-2-methyl-butanamide N-(2-chloro-4-nitro-phenyl)-2-me…

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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) 1.44 0.47 -14.32 3 5 0 89 256.327 4 ↓

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 2280 0.46 Binding ≤ 10μM
CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 78 0.59 Binding ≤ 10μM
CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 339 0.53 Binding ≤ 10μM
CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 65 0.59 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 339 0.53 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 65 0.59 Binding ≤ 1μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 78 0.59 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 2280 0.46 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 339 0.53 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 65 0.59 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 78 0.59 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% )