Binder profile

6NQ

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

Bound to: PA3760 — N-acetyl-D-glucosamine phosphotransferase system transporter

Via homolog PDB 5jvl UniProt P22221 C10H16BrN6O11P3
Mol. weight 569.10 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
6NQ
PDB
5jvl
UniProt (similar protein)
P22221
Target protein
PA3760

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 569.10 Da
LogP (Crippen) -0.65
H-bond donors 7
H-bond acceptors 12
TPSA 261.70 Ų
Rotatable bonds 8
Aromatic rings 2 / 3
Heavy atoms 31
Fraction sp³ C 0.50
Formula C10H16BrN6O11P3

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.

Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 569.1
  • LogP ≤ 5 -0.65
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 261.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)Br)N
InChI 
InChI=1S/C10H16BrN6O11P3/c11-5-7(18)4(1-26-31(24,25)28-30(22,23)16-29(19,20)21)27-10(5)17-3-15-6-8(12)13-2-14-9(6)17/h2-5,7,10,18H,1H2,(H,24,25)(H2,12,13,14)(H4,16,19,20,21,22,23)/t4-,5-,7-,10-/m1/s1
InChIKey 
GLCRVGHVCJLAHS-QYYRPYCUSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF01326

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other binders for this protein

Quick navigation to other ligands bound to PA3760.

PDB 5

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)