UCSF

ZINC13678049

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 24 Yes

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) 5.36 13.09 -38.48 1 2 1 14 330.536 6

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 4 0.49 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 18 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EBP_CAVPO Q60490 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig 4.11 0.49 Binding ≤ 1μM
Z100491 Z100491 Sigma 2 Receptor 17.5 0.45 Binding ≤ 1μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 0.3 0.56 Binding ≤ 1μM
EBP_CAVPO Q60490 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig 4.11 0.49 Binding ≤ 10μM
Z100491 Z100491 Sigma 2 Receptor 17.5 0.45 Binding ≤ 10μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 0.3 0.56 Binding ≤ 10μM

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