UCSF

ZINC52971454

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 15th, 2010 29 Yes

Popular Name: DU-127090 DU-127090

Find On: PubMed — Wikipedia — Google

CAS Numbers: 350992-10-8 , 350992-13-1

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) 4.29 9.35 -11.95 1 5 0 52 385.467 4 ↓
Hi High (pH 8-9.5) 4.75 6.72 -53.03 0 5 -1 56 384.459 4 ↓

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 0.39 Binding ≤ 10μM
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.39 Functional ≤ 10μM
DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.42 Functional ≤ 10μM
DRD2-9-E Dopamine D2 Receptor (cluster #9 Of 24), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 0.1 0.48 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 9.3 0.39 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 0.1 0.48 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 9.3 0.39 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 2.2 0.42 Functional ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 9.3 0.39 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events
Serotonin receptors

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