UCSF

ZINC53313754

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2010 27 Yes

Popular Name: N-[(9-butylpyrido[3,4-b]indol-3-yl)methyl]-N',N'-diethyl-propane-1,3-diamine N-[(9-butylpyrido[3,4-b]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) 4.95 10.07 -31.4 2 4 1 34 367.561 11 ↓
Hi High (pH 8-9.5) 4.95 11.78 -35.77 2 4 1 34 367.561 11 ↓
Mid Mid (pH 6-8) 4.95 12.19 -79.89 3 4 2 36 368.569 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103196-1-O 22RV1 (cluster #1 Of 2), Other Other 8800 0.26 Functional ≤ 10μM
Z103200-1-O 769-P (cluster #1 Of 1), Other Other 2200 0.29 Functional ≤ 10μM
Z80166-4-O HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other Other 2600 0.29 Functional ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 4600 0.28 Functional ≤ 10μM
Z81115-3-O KB (Squamous Cell Carcinoma) (cluster #3 Of 6), Other Other 6200 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z103196 Z103196 22RV1 8800 0.26 Functional ≤ 10μM
Z103200 Z103200 769-P 2200 0.29 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 4600 0.28 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 2600 0.29 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 6200 0.27 Functional ≤ 10μM

Rings

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

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