UCSF

ZINC21981303

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 11th, 2008 27 Yes

Popular Name: Opipramol Opipramol

Find On: PubMed — Wikipedia — Google

CAS Numbers: 315-72-0 , 909-39-7 , [315-72-0]

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) 3.13 9.46 -36.58 2 4 1 33 364.513 6 ↓
Mid Mid (pH 6-8) 3.13 7.22 -7.02 1 4 0 32 363.505 6 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0110955A1; EP0110955B1; EP0174342A1; EP0233932A1; EP0237952A1; EP0237952B1; EP0251905A2; EP0251905B1; EP0265116A2; EP0265116B1; EP0327766A2; EP0327766B1; EP0335545A2; EP0335545B2; EP0341745A1; EP0341745B1; EP0342557A1; EP0342557B1; EP0371085A1; EP037159 IBM Patent Data

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 13 0.41 Binding ≤ 10μM
SGMR1-4-E Sigma Opioid Receptor (cluster #4 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ERG2-2-F C-8 Sterol Isomerase (cluster #2 Of 2), Fungal Fungi 17 0.40 Binding ≤ 10μM
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 3981 0.28 Functional ≤ 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 13 0.41 Binding ≤ 1μM
ERG2_YEAST P32352 C-8 Sterol Isomerase, Yeast 17 0.40 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 0.2 0.50 Binding ≤ 1μM
EBP_HUMAN Q15125 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Human 13 0.41 Binding ≤ 10μM
ERG2_YEAST P32352 C-8 Sterol Isomerase, Yeast 17 0.40 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 0.2 0.50 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.26 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Cholesterol biosynthesis

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

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