UCSF

ZINC56834487

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 9th, 2011 23 Yes

Popular Name: 4-[4-[(3aR,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]phenyl]benzonitrile 4-[4-[(3aR,6aS)-1-methyl-2,3,3a,…

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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) 3.97 11.26 -42.59 1 3 1 31 304.417 2 ↓
Hi High (pH 8-9.5) 3.97 8.73 -6.57 0 3 0 30 303.409 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH3-2-E Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 550 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 1000 0.37 Binding ≤ 1μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 61.6595002 0.44 Binding ≤ 1μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 61.6595002 0.44 Binding ≤ 10μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 1000 0.37 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Histamine receptors

Rings

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

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