UCSF

ZINC00293947

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 15 Yes

Popular Name: DNC012809 DNC012809

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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) 1.74 8.34 -35.71 2 3 1 35 198.249 2 ↓
Mid Mid (pH 6-8) 1.74 7.82 -10.28 1 3 0 34 197.241 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.47 Binding ≤ 10μM
THAS-3-E Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic Eukaryotes 25 0.71 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 25 0.71 Binding ≤ 1μM
C11B1_RAT P15393 Cytochrome P450 11B1, Rat 10000 0.47 Binding ≤ 10μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 25 0.71 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Eicosanoids
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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

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