UCSF

ZINC66073616

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 27 Yes

Popular Name: 3-(4-chloro-3-hydroxy-anilino)-N-pyrimidin-2-yl-furo[2,3-c]pyridine-2-carboxamide 3-(4-chloro-3-hydroxy-anilino)-N…

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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) 3.20 5.58 -12.65 3 8 0 113 381.779 4 ↓
Hi High (pH 8-9.5) 3.20 6.33 -52.71 2 8 -1 116 380.771 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
E2AK3-1-E Eukaryotic Translation Initiation Factor 2-alpha Kinase 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 556 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
E2AK3_HUMAN Q9NZJ5 Eukaryotic Translation Initiation Factor 2-alpha Kinase 3, Human 556 0.32 Binding ≤ 1μM
E2AK3_HUMAN Q9NZJ5 Eukaryotic Translation Initiation Factor 2-alpha Kinase 3, Human 556 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
PERK regulates gene expression

Rings

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

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