UCSF

ZINC04258297

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 16th, 2005 30 Yes

Popular Name: 3-[2-[4-(1-adamantyl)phenoxy]acetyl]aminobenzoic 3-[2-[4-(1-adamantyl)phenoxy]ace…

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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) 5.59 11.91 -70.11 1 5 -1 78 404.486 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HIF1A-1-E Hypoxia-inducible Factor 1-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.30 Binding ≤ 10μM
Z80026-1-O AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 2500 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HIF1A_HUMAN Q16665 Hypoxia-inducible Factor 1 Alpha, Human 350 0.30 Binding ≤ 1μM
HIF1A_HUMAN Q16665 Hypoxia-inducible Factor 1 Alpha, Human 350 0.30 Binding ≤ 10μM
Z80026 Z80026 AGS (Gastric Adenocarcinoma Cells) 2500 0.26 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Circadian Clock
NOTCH1 Intracellular Domain Regulates Transcription
Oxygen-dependent asparagine hydroxylation of Hypoxia-inducible Factor Alpha
Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha
Regulation of gene expression by Hypoxia-inducible Factor

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

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