Ligand profile

NWK

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

Bound to: KP13_00051 — DNA gyrase subunit B

Via homolog PDB 6ttg UniProt P0A0K8 Formula C₂₀H₂₀Cl₂N₄O₅S
Mol. weight 499.38 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
NWK
PDB
6ttg
UniProt (similar protein)
P0A0K8
Target protein
KP13_00051

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 499.38 Da
LogP (Crippen) 3.90
H-bond donors 3
H-bond acceptors 7
TPSA 116.78 Ų
Rotatable bonds 7
Aromatic rings 3 / 4
Heavy atoms 32
Fraction sp³ C 0.35
Formula C₂₀H₂₀Cl₂N₄O₅S

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 116.8
  • −1 ≤ LogP ≤ 5 3.90
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 499.4
  • LogP ≤ 5 3.90
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 116.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(c(c([nH]1)C(=O)Nc2nc3c(cc(cc3s2)C(=O)O)OCCN4CCOCC4)Cl)Cl
InChI 
InChI=1S/C20H20Cl2N4O5S/c1-10-14(21)15(22)17(23-10)18(27)25-20-24-16-12(8-11(19(28)29)9-13(16)32-20)31-7-4-26-2-5-30-6-3-26/h8-9,23H,2-7H2,1H3,(H,28,29)(H,24,25,27)
InChIKey 
IALGYKMHQTUZKU-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
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)