UCSF

ZINC13674979

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 36 Yes

Popular Name: 6-[(3-ethyl-4-methyl-phenyl)amino]-3-[5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1H-p 6-[(3-ethyl-4-methyl-phenyl)amin…

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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) 6.02 16.67 -46.47 3 6 1 71 491.631 10 ↓
Hi High (pH 8-9.5) 6.02 14.41 -10.58 2 6 0 70 490.623 10 ↓
Hi High (pH 8-9.5) 5.59 13.78 -37.88 0 6 -1 67 489.615 10 ↓
Hi High (pH 8-9.5) 5.59 16.04 -59.33 1 6 0 68 490.623 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPO3-1-B DNA Polymerase III (cluster #1 Of 1), Bacterial Bacteria 98 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPO3_BACSU P13267 DNA Polymerase III, Bacsu 98 0.27 Binding ≤ 1μM
DPO3_BACSU P13267 DNA Polymerase III, Bacsu 98 0.27 Binding ≤ 10μM

Rings

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

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