UCSF

ZINC13585477

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 35 Yes

Popular Name: (2S)-2-(3,4-dimethoxyphenyl)-2-isopropyl-5-[4-(2-phenoxyethylamino)-1-piperidyl]pentanenitrile (2S)-2-(3,4-dimethoxyphenyl)-2-i…

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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) 4.96 11.94 -52.88 2 6 1 68 480.673 13 ↓
Lo Low (pH 4.5-6) 4.96 10.93 -48.97 2 6 1 71 480.673 13 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAC1B-1-E Voltage-gated N-type Calcium Channel Alpha-1B Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAC1B_HUMAN Q00975 Voltage-gated N-type Calcium Channel Alpha-1B Subunit, Human 400 0.26 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Depolarization of the Presynaptic Terminal Triggers the Opening of Calcium Chann

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