UCSF

ZINC19301168

Substance Information

In ZINC since Heavy atoms Benign functionality
October 30th, 2008 20 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) 3.03 9.32 -35.87 1 2 1 8 267.396 4
Mid Mid (pH 6-8) 3.03 7.01 -3.2 0 2 0 6 266.388 4

Vendor Notes

Note Type Comments Provided By
MP 89 - 91 Enamine Building Blocks
MP 89...91 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-4-E Sigma Opioid Receptor (cluster #4 Of 6), Eukaryotic Eukaryotes 6 0.58 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 1274 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 5.81 0.58 Binding ≤ 1μM
Z100491 Z100491 Sigma 2 Receptor 1274 0.41 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 5.81 0.58 Binding ≤ 10μM

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