UCSF

ZINC64539983

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 32 No

Popular Name: N-[[5-(m-tolyl)-1-octyl-indol-3-yl]methyl]-N-propyl-propan-1-amine N-[[5-(m-tolyl)-1-octyl-indol-3-…

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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) 8.86 20.7 -37.7 1 2 1 9 433.704 14 ↓
Hi High (pH 8-9.5) 8.86 18.33 -5.13 0 2 0 8 432.696 14 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ICMT-1-E Isoprenylcysteine Carboxyl Methyltransferase (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ICMT_HUMAN O60725 Isoprenylcysteine Carboxyl Methyltransferase, Human 800 0.27 Binding ≤ 1μM
ICMT_HUMAN O60725 Isoprenylcysteine Carboxyl Methyltransferase, Human 800 0.27 Binding ≤ 10μM

Rings

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

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