UCSF

ZINC02712349

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 2nd, 2004 30 Yes

Popular Name: (2R)-2-[[2-[2-(benzylamino)-2-keto-ethyl]-1-keto-5-isoquinolyl]oxy]propionic-acid-ethyl-ester (2R)-2-[[2-[2-(benzylamino)-2-ke…

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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) 2.58 10.65 -20.18 1 7 0 87 408.454 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RORA-1-E Nuclear Receptor ROR-alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 3220 0.26 Binding ≤ 10μM
STF1-1-E Steroidogenic Factor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1060 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
RORA_HUMAN P35398 Nuclear Receptor ROR-alpha, Human 3220 0.26 Binding ≤ 10μM
STF1_HUMAN Q13285 Steroidogenic Factor 1, Human 1060 0.28 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
BMAL1:CLOCK,NPAS2 activates circadian gene expression
Circadian Clock
Nuclear Receptor transcription pathway
PPARA activates gene expression
REV-ERBA represses gene expression
RORA activates circadian gene expression
Transcriptional regulation of pluripotent stem cells

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

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