UCSF

ZINC66166995

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2011 34 Yes

Popular Name: 2-[3-[(3R)-1-[4-(benzothiophen-2-yl)pyrimidin-2-yl]-3-piperidyl]-2-methyl-pyrrolo[2,3-b]pyridin-1-yl 2-[3-[(3R)-1-[4-(benzothiophen-2…

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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) 5.06 17.65 -16.31 0 6 0 71 464.598 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FAAH1-5-E Anandamide Amidohydrolase (cluster #5 Of 7), Eukaryotic Eukaryotes 18 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FAAH1_RAT P97612 Anandamide Amidohydrolase, Rat 18 0.32 Binding ≤ 1μM
FAAH1_HUMAN O00519 Anandamide Amidohydrolase, Human 2 0.36 Binding ≤ 1μM
FAAH1_HUMAN O00519 Anandamide Amidohydrolase, Human 2 0.36 Binding ≤ 10μM
FAAH1_RAT P97612 Anandamide Amidohydrolase, Rat 18 0.32 Binding ≤ 10μM

Rings

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

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