UCSF

ZINC29127259

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 39 No

Popular Name: 3-[[4-methyl-5-(2-methyl-5-quinolyl)-1,2,4-triazol-3-yl]sulfanyl]propyl-(trifluoromethyl)BLAH 3-[[4-methyl-5-(2-methyl-5-quino…

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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) 5.78 13.77 -61.61 1 7 1 74 553.634 7 ↓
Hi High (pH 8-9.5) 5.78 11.52 -17.11 0 7 0 73 552.626 7 ↓
Lo Low (pH 4.5-6) 5.78 14.15 -96.01 2 7 2 75 554.642 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.30 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 1995 0.20 Binding ≤ 10μM
DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 24), Eukaryotic Eukaryotes 794 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 794.328235 0.22 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 3.98107171 0.30 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 794.328235 0.22 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 3.98107171 0.30 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 1995.26231 0.20 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events
Voltage gated Potassium channels

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

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