UCSF

ZINC22924839

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 22nd, 2008 14 Yes

Popular Name: N-[2-(3,4-dichlorophenyl)ethyl]ethane-1,2-diamine N-[2-(3,4-dichlorophenyl)ethyl]e…

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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) 1.64 4.36 -128.44 5 2 2 44 235.158 5 ↓
Mid Mid (pH 6-8) 1.64 3.93 -47.34 4 2 1 43 234.15 5 ↓

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 390 0.64 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 2364 0.56 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 277 0.66 Binding ≤ 1μM
Z100491 Z100491 Sigma 2 Receptor 2364 0.56 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 277 0.66 Binding ≤ 10μM

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