UCSF

ZINC20644064

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 27th, 2008 34 No

Popular Name: 3-[(4-chlorophenyl)methyl]-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxo-2-thioxo-1H-quinazoline-7-carbo 3-[(4-chlorophenyl)methyl]-N-[3-…

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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) 3.78 10.49 -68.69 2 7 0 72 500.068 8 ↓
Hi High (pH 8-9.5) 3.78 8.18 -42.5 1 7 -1 70 499.06 8 ↓
Mid Mid (pH 6-8) 3.05 10.9 -49.06 3 7 1 75 501.076 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAC1G-1-E Voltage-gated T-type Calcium Channel Alpha-1G Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 2530 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAC1G_HUMAN O43497 Voltage-gated T-type Calcium Channel Alpha-1G Subunit, Human 2530 0.23 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
NCAM1 interactions

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

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