UCSF

ZINC02558953

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 25 Yes

Popular Name: Emopamil Emopamil

Find On: PubMed — Wikipedia — Google

CAS Number: 78370-13-5

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) 5.26 14.16 -45.91 1 2 1 28 335.515 9 ↓
Hi High (pH 8-9.5) 5.26 11.78 -7.57 0 2 0 27 334.507 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.46 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
ERG2-2-F C-8 Sterol Isomerase (cluster #2 Of 2), Fungal Fungi 65 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EBP_HUMAN Q15125 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Human 6 0.46 Binding ≤ 1μM
ERG2_YEAST P32352 C-8 Sterol Isomerase, Yeast 65 0.40 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 1 0.50 Binding ≤ 1μM
EBP_HUMAN Q15125 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Human 6 0.46 Binding ≤ 10μM
ERG2_YEAST P32352 C-8 Sterol Isomerase, Yeast 65 0.40 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 1 0.50 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Cholesterol biosynthesis

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