UCSF

ZINC29482102

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 14th, 2009 47 No

Popular Name: (2S)-N-[(1S)-1-[(4-benzyloxyphenyl)methyl]-2-[(1-benzyl-4-piperidyl)amino]-2-oxo-ethyl]-2-[isopentyl (2S)-N-[(1S)-1-[(4-benzyloxyphen…

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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) 7.11 20.7 -91.68 4 7 2 76 642.929 17 ↓
Hi High (pH 8-9.5) 7.11 18.49 -54.67 3 7 1 75 641.921 17 ↓

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 880 0.18 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 880 0.18 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% )