Ligand profile

FKU

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

Bound to: KP13_00051 — DNA gyrase subunit B

Via homolog PDB 7c7o UniProt P0AES6 Formula C₂₁H₂₂FN₅O₄
Mol. weight 427.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FKU
PDB
7c7o
UniProt (similar protein)
P0AES6
Target protein
KP13_00051

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 427.44 Da
LogP (Crippen) 2.42
H-bond donors 6
H-bond acceptors 6
TPSA 149.34 Ų
Rotatable bonds 8
Aromatic rings 3 / 3
Heavy atoms 31
Fraction sp³ C 0.19
Formula C₂₁H₂₂FN₅O₄

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 149.3
  • −1 ≤ LogP ≤ 5 2.42
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 427.4
  • LogP ≤ 5 2.42
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 149.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CNc1cc(cc2c1NC(=O)C(=C2NCCCN)C(=O)Nc3ccc(cc3)C(=O)O)F
InChI 
InChI=1S/C21H22FN5O4/c1-24-15-10-12(22)9-14-17(15)27-20(29)16(18(14)25-8-2-7-23)19(28)26-13-5-3-11(4-6-13)21(30)31/h3-6,9-10,24H,2,7-8,23H2,1H3,(H,26,28)(H,30,31)(H2,25,27,29)
InChIKey 
RNUUNKSRXQMFEG-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Source
PDB
Binding sites
PF02518

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_00051.

PDB 87

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

Ligand PDB entry

ChEMBL 100

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)