UCSF

ZINC64549367

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 27 Yes

Popular Name: N-ethyl-N-[[1-(3-methylbut-2-enyl)-5-(m-tolyl)indol-3-yl]methyl]ethanamine N-ethyl-N-[[1-(3-methylbut-2-eny…

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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) 6.58 16.51 -37.09 1 2 1 9 361.553 7 ↓
Hi High (pH 8-9.5) 6.58 14.4 -5.93 0 2 0 8 360.545 7 ↓

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 2400 0.29 Binding ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 3800 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ICMT_HUMAN O60725 Isoprenylcysteine Carboxyl Methyltransferase, Human 2400 0.29 Binding ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 3800 0.28 Functional ≤ 10μM

Rings

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

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