UCSF

ZINC00023360

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 30th, 2005 22 Yes

Popular Name: CCC(=O)c1ccc2c(c1)sc(=O)n2CCN3CCCCC3 CCC(=O)c1ccc2c(c1)sc(=O)n2CCN3CC…

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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) 3.20 0.75 -52.48 1 4 1 43 319.45 5 ↓

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 47 0.47 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 481 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100491 Z100491 Sigma 2 Receptor 481 0.40 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 47 0.47 Binding ≤ 1μM
Z100491 Z100491 Sigma 2 Receptor 481 0.40 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 47 0.47 Binding ≤ 10μM

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