UCSF

ZINC13778710

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 27 Yes

Popular Name: N-[4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]cyclohexyl]pyrimidin-2-amine N-[4-[2-(4-pyrimidin-2-ylpiperaz…

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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) 2.48 11.86 -44.17 2 7 1 71 368.509 6 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5977110; WO1997011070A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-4-E Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 9 0.42 Binding ≤ 10μM
DRD3-2-E Dopamine D3 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 590 0.32 Binding ≤ 10μM
DRD2-6-E Dopamine D2 Receptor (cluster #6 Of 24), Eukaryotic Eukaryotes 240 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 240 0.34 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 590 0.32 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 8.6 0.42 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 240 0.34 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 590 0.32 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 8.6 0.42 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events

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