UCSF

ZINC00007275

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 28th, 2005 23 Yes

Popular Name: DNC003549 DNC003549

Find On: PubMed — Wikipedia — Google

CAS Number: 195199-95-2

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) 3.46 8.98 -44.54 1 4 1 42 339.525 6 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID WO2000069437A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT7R-1-E Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 32 0.46 Binding ≤ 10μM
DRD2-8-E Dopamine D2 Receptor (cluster #8 Of 24), Eukaryotic Eukaryotes 3981 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 32 0.46 Binding ≤ 1μM
5HT7R_RAT P32305 Serotonin 7 (5-HT7) Receptor, Rat 31.6 0.46 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 3981 0.33 Binding ≤ 10μM
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 32 0.46 Binding ≤ 10μM
5HT7R_RAT P32305 Serotonin 7 (5-HT7) Receptor, Rat 31.6 0.46 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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

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