UCSF

ZINC36330698

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 47 No

Popular Name: (2S)-3-[(3aR,7aS)-3a,7a-dihydro-1H-indol-3-yl]-2-[[(2S)-2-[6-(1-adamantylcarbamoylamino)hexanoylamin (2S)-3-[(3aR,7aS)-3a,7a-dihydro-…

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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) 3.15 12.3 -53.63 4 10 -1 152 642.821 15 ↓
Lo Low (pH 4.5-6) 3.15 13.15 -64.16 5 10 0 153 643.829 15 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HYES-3-E Epoxide Hydrolase 2 (cluster #3 Of 3), Eukaryotic Eukaryotes 15 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HYES_HUMAN P34913 Epoxide Hydratase, Human 15 0.23 Binding ≤ 1μM
HYES_HUMAN P34913 Epoxide Hydratase, Human 15 0.23 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)

Rings

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

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