Ligand profile

FTD

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

Bound to: KP13_32224 — DNA polymerase IV

Via homolog PDB 4qwe UniProt Q97W02 Formula C₈H₁₄FN₃O₉P₂S
Mol. weight 409.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FTD
PDB
4qwe
UniProt (similar protein)
Q97W02
Target protein
KP13_32224

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 409.23 Da
LogP (Crippen) -0.25
H-bond donors 5
H-bond acceptors 8
TPSA 180.88 Ų
Rotatable bonds 6
Aromatic rings 0 / 2
Heavy atoms 24
Fraction sp³ C 0.62
Formula C₈H₁₄FN₃O₉P₂S

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 180.9
  • −1 ≤ LogP ≤ 5 -0.25
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 409.2
  • LogP ≤ 5 -0.25
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 180.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1[C@H](O[C@H](S1)COP(=O)(O)OP(=O)(O)O)N2CC(=C(NC2=O)N)F
InChI 
InChI=1S/C8H14FN3O9P2S/c9-4-1-12(8(13)11-7(4)10)5-3-24-6(20-5)2-19-23(17,18)21-22(14,15)16/h5-6H,1-3,10H2,(H,11,13)(H,17,18)(H2,14,15,16)/t5-,6+/m0/s1
InChIKey 
DSUZHKWUVJBGFZ-NTSWFWBYSA-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
PF00817

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_32224.

PDB 31

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

Ligand PDB entry

ChEMBL 3

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)