UCSF

ZINC58568544

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 35 No

Popular Name: 1-[4-[(S)-(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]-4-[(2,6-dichlorophenyl)methylamino]butan-1- 1-[4-[(S)-(4-chlorophenyl)-pheny…

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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) 6.39 14.88 -42.15 2 4 1 40 531.935 9 ↓
Hi High (pH 8-9.5) 6.39 13.53 -10.13 1 4 0 36 530.927 9 ↓
Lo Low (pH 4.5-6) 6.39 16.69 -97.92 3 4 2 41 532.943 9 ↓

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 1020 0.24 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 1020 0.24 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
NCAM1 interactions

Rings

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

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