Ligand profile

ZINC2878769

Virtual-screening candidate from ZINC.

Bound to: KP13_00051 — DNA gyrase subunit B

Via homolog UniProt P0AES6 Formula C₁₆H₁₄N₄O₃S₂
Tanimoto 0.82
Mol. weight 374.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2878769
UniProt (similar protein)
P0AES6
Tanimoto
0.820
Target protein
KP13_00051

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 374.45 Da
LogP (Crippen) 3.98
H-bond donors 3
H-bond acceptors 7
TPSA 104.21 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 25
Fraction sp³ C 0.12
Formula C₁₆H₁₄N₄O₃S₂

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 104.2
  • −1 ≤ LogP ≤ 5 3.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 374.4
  • LogP ≤ 5 3.98
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 104.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(C(=O)O)cc3)n2)s1
InChI 
InChI=1S/C16H14N4O3S2/c1-8-13(25-16(17-8)18-9(2)21)12-7-24-15(20-12)19-11-5-3-10(4-6-11)14(22)23/h3-7H,1-2H3,(H,19,20)(H,22,23)(H,17,18,21)
InChIKey 
CUGSFVWMWXHIAX-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Query
RLI
Homolog
P0AES6

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 88

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 49

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

Compound Similarity (Tanimoto)