UCSF

ZINC19118270

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2008 21 Yes

Popular Name: N,N-dimethyl-4-(1-methyl-9H-pyrido[5,4-b]indol-4-yl)butan-1-amine N,N-dimethyl-4-(1-methyl-9H-pyri…

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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) 3.57 9.71 -40.75 2 3 1 33 282.411 5 ↓
Lo Low (pH 4.5-6) 3.57 9.97 -80.29 3 3 2 34 283.419 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LMBL3-1-E Lethal(3)malignant Brain Tumor-like Protein 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 5700 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LMBL3_HUMAN Q96JM7 Lethal(3)malignant Brain Tumor-like Protein 3, Human 5700 0.35 Binding ≤ 10μM

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

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