UCSF

ZINC22924834

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 22nd, 2008 16 Yes

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

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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) 3.22 5.78 -40.16 2 2 1 20 262.204 6 ↓
Hi High (pH 8-9.5) 3.22 4.33 -3.11 1 2 0 15 261.196 6 ↓
Hi High (pH 8-9.5) 3.22 6.64 -42.61 2 2 1 16 262.204 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 6 0.72 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 5.78 0.72 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 5.78 0.72 Binding ≤ 10μM

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

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