UCSF

ZINC66166852

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2011 30 No

Popular Name: 4-nitrooxybutyl 4-nitrooxybutyl

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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) 1.72 1.43 -50.45 2 14 -1 216 480.482 12 ↓
Mid Mid (pH 6-8) 1.72 1.91 -107.81 1 14 -2 213 479.474 12 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 40 0.35 Binding ≤ 10μM
CAH12-8-E Carbonic Anhydrase XII (cluster #8 Of 9), Eukaryotic Eukaryotes 31 0.35 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 28 0.35 Binding ≤ 10μM
CAH4-12-E Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic Eukaryotes 154 0.32 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 235 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 40 0.35 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 28 0.35 Binding ≤ 1μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 154 0.32 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 235 0.31 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 31 0.35 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 40 0.35 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 28 0.35 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 154 0.32 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 235 0.31 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 31 0.35 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

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

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