Ligand profile

NVQ

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

Bound to: KP13_00665 — Glucose-1-phosphate adenylyltransferase

Via homolog PDB 6tqg UniProt Q9HU22 Formula C₂₂H₂₆BrN₅O₄S
Mol. weight 536.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
NVQ
PDB
6tqg
UniProt (similar protein)
Q9HU22
Target protein
KP13_00665

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 536.45 Da
LogP (Crippen) 2.19
H-bond donors 3
H-bond acceptors 7
TPSA 116.30 Ų
Rotatable bonds 10
Aromatic rings 3 / 3
Heavy atoms 33
Fraction sp³ C 0.27
Formula C₂₂H₂₆BrN₅O₄S

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 116.3
  • −1 ≤ LogP ≤ 5 2.19
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 536.5
  • LogP ≤ 5 2.19
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 116.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CNCCCNC1=C(C(=O)NC(=O)N1Cc2ccc(cc2)Br)N(C)S(=O)(=O)c3ccccc3
InChI 
InChI=1S/C22H26BrN5O4S/c1-24-13-6-14-25-20-19(27(2)33(31,32)18-7-4-3-5-8-18)21(29)26-22(30)28(20)15-16-9-11-17(23)12-10-16/h3-5,7-12,24-25H,6,13-15H2,1-2H3,(H,26,29,30)
InChIKey 
QIFWEJFIKAQPPP-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
PF00483

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_00665.

PDB 30

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)