Ligand profile

CWW

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

Bound to: KP13_00051 — DNA gyrase subunit B

Via homolog PDB 6f86 UniProt P0AES6 Formula C₁₇H₁₆BrN₇O₂
Mol. weight 430.27 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CWW
PDB
6f86
UniProt (similar protein)
P0AES6
Target protein
KP13_00051

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 430.27 Da
LogP (Crippen) 2.82
H-bond donors 3
H-bond acceptors 6
TPSA 113.83 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 27
Fraction sp³ C 0.12
Formula C₁₇H₁₆BrN₇O₂

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 113.8
  • −1 ≤ LogP ≤ 5 2.82
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 430.3
  • LogP ≤ 5 2.82
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 113.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCNC(=O)Nc1cc(c(cn1)C(=O)Nc2cccnc2)n3cc(cn3)Br
InChI 
InChI=1S/C17H16BrN7O2/c1-2-20-17(27)24-15-6-14(25-10-11(18)7-22-25)13(9-21-15)16(26)23-12-4-3-5-19-8-12/h3-10H,2H2,1H3,(H,23,26)(H2,20,21,24,27)
InChIKey 
MHDUFODFABPRAE-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)