Ligand profile

743

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: HT085_RS00010 — DNA polymerase III subunit beta

Via homolog PDB 3qsb UniProt P0A988 Formula C₂₆H₂₇FN₂O₃
Mol. weight 434.51 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
743
PDB
3qsb
UniProt (similar protein)
P0A988
Target protein
HT085_RS00010

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 434.51 Da
LogP (Crippen) 5.49
H-bond donors 0
H-bond acceptors 5
TPSA 79.52 Ų
Rotatable bonds 7
Aromatic rings 2 / 3
Heavy atoms 32
Fraction sp³ C 0.38
Formula C₂₆H₂₇FN₂O₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 79.5
  • −1 ≤ LogP ≤ 5 5.49
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 434.5
  • LogP ≤ 5 5.49
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 79.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCC(=NOCc1ccc(cc1)c2ccc(cc2)F)C3C(=O)CC(C(C3=O)C#N)(C)C
InChI 
InChI=1S/C26H27FN2O3/c1-4-5-22(24-23(30)14-26(2,3)21(15-28)25(24)31)29-32-16-17-6-8-18(9-7-17)19-10-12-20(27)13-11-19/h6-13,21,24H,4-5,14,16H2,1-3H3
InChIKey 
QRVDHQOKZPXAJH-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF02767' 'PF02768

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00010.

PDB 18

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 5

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)