UCSF

ZINC20593727

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 25th, 2008 17 Yes

Popular Name: 3-chloro-2-hydroxy-5-phenylbenzoic acid 3-chloro-2-hydroxy-5-phenylbenzo…

Find On: PubMed — Wikipedia — Google

CAS Number: 1038713-54-0

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) 4.04 6.26 -55.16 1 3 -1 60 247.657 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 202 - 204 Enamine Building Blocks
MP 202...204 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

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 100 0.58 Binding ≤ 10μM
AK1C2-1-E Aldo-keto Reductase Family 1 Member C2 (cluster #1 Of 1), Eukaryotic Eukaryotes 21 0.63 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 0.86 0.75 Binding ≤ 1μM
AK1C2_HUMAN P52895 Aldo-keto Reductase Family 1 Member C2, Human 21 0.63 Binding ≤ 1μM
AK1C1_HUMAN Q04828 Aldo-keto Reductase Family 1 Member C1, Human 0.86 0.75 Binding ≤ 10μM
AK1C2_HUMAN P52895 Aldo-keto Reductase Family 1 Member C2, Human 21 0.63 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

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