UCSF

ZINC04809416

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 5th, 2006 13 No

Popular Name: DNC006812 DNC006812

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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) 2.41 -2.96 -15.12 3 4 0 61 221.043 1 ↓
Hi High (pH 8-9.5) 2.41 -2.4 -52.01 2 4 -1 64 220.035 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 310 0.70 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 890 0.65 Binding ≤ 10μM
CAH5A-5-E Carbonic Anhydrase VA (cluster #5 Of 10), Eukaryotic Eukaryotes 910 0.65 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 540 0.67 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 310 0.70 Binding ≤ 1μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 890 0.65 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 540 0.67 Binding ≤ 1μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 910 0.65 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 310 0.70 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 890 0.65 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 540 0.67 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 910 0.65 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.