UCSF

ZINC13678625

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 34 No

Popular Name: N'-(3-aminopropyl)-N-[3-[[(4S)-3,3-dimethyl-4-(4-methylaminophenyl)-4H-quinolin-2-yl]amino]propyl]bu N'-(3-aminopropyl)-N-[3-[[(4S)-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) 2.87 9.14 -261.94 10 6 4 99 468.734 14 ↓
Hi High (pH 8-9.5) 2.87 8.68 -108.91 8 6 2 96 466.718 15 ↓
Hi High (pH 8-9.5) 2.87 7.72 -98.78 8 6 2 93 466.718 15 ↓
Mid Mid (pH 6-8) 2.87 8.76 -173.45 9 6 3 97 467.726 14 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 3100 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 3100 0.23 Functional ≤ 10μM

Rings

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

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