UCSF

ZINC01701218

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 8th, 2004 17 Yes

Popular Name: DNC009416 DNC009416

Find On: PubMed — Wikipedia — Google

CAS Number: 4906-68-7

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) 4.17 -0.8 -50.21 1 3 -1 60 292.108 2 ↓

Vendor Notes

Note Type Comments Provided By
Indications maintainance of pregnancy KeyOrganics Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AK1C1-1-E Aldo-keto Reductase Family 1 Member C1 (cluster #1 Of 1), Eukaryotic Eukaryotes 460 0.52 Binding ≤ 10μM
AK1C2-1-E Aldo-keto Reductase Family 1 Member C2 (cluster #1 Of 1), Eukaryotic Eukaryotes 87 0.58 Binding ≤ 10μM
AK1C3-1-E Aldo-keto-reductase Family 1 Member C3 (cluster #1 Of 1), Eukaryotic Eukaryotes 4200 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AK1C1_HUMAN Q04828 Aldo-keto Reductase Family 1 Member C1, Human 4 0.69 Binding ≤ 1μM
AK1C2_HUMAN P52895 Aldo-keto Reductase Family 1 Member C2, Human 87 0.58 Binding ≤ 1μM
AK1C1_HUMAN Q04828 Aldo-keto Reductase Family 1 Member C1, Human 4 0.69 Binding ≤ 10μM
AK1C2_HUMAN P52895 Aldo-keto Reductase Family 1 Member C2, Human 87 0.58 Binding ≤ 10μM
AK1C3_HUMAN P42330 Aldo-keto-reductase Family 1 Member C3, Human 4200 0.44 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Retinoid metabolism and transport
Synthesis of bile acids and bile salts via 24-hydroxycholesterol
Synthesis of bile acids and bile salts via 27-hydroxycholesterol
Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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

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