Ligand profile

6WC

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

Bound to: VK055_2316 — gpt

Via homolog PDB 5knx UniProt P0A9M2 Formula C₁₁H₁₈N₄O₉P₂
Mol. weight 412.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
6WC
PDB
5knx
UniProt (similar protein)
P0A9M2
Target protein
VK055_2316

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 412.23 Da
LogP (Crippen) -0.96
H-bond donors 5
H-bond acceptors 8
TPSA 197.09 Ų
Rotatable bonds 10
Aromatic rings 2 / 2
Heavy atoms 26
Fraction sp³ C 0.55
Formula C₁₁H₁₈N₄O₉P₂

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 197.1
  • −1 ≤ LogP ≤ 5 -0.96
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 412.2
  • LogP ≤ 5 -0.96
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 197.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1nc2c(n1CC(COCP(=O)(O)O)COCP(=O)(O)O)N=CNC2=O
InChI 
InChI=1S/C11H18N4O9P2/c16-11-9-10(12-4-13-11)15(5-14-9)1-8(2-23-6-25(17,18)19)3-24-7-26(20,21)22/h4-5,8H,1-3,6-7H2,(H,12,13,16)(H2,17,18,19)(H2,20,21,22)
InChIKey 
UAIJWVVEDWVBMI-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
PF00156

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to VK055_2316.

PDB 14

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

Ligand PDB entry

ChEMBL 2

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)