Ligand profile

8LA

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

Bound to: VK055_2464 — guanosine monophosphate reductase

Via homolog PDB 5urs UniProt A0A6L8P2U9 Formula C₂₄H₂₉ClN₂O₆
Mol. weight 476.96 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
8LA
PDB
5urs
UniProt (similar protein)
A0A6L8P2U9
Target protein
VK055_2464

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 476.96 Da
LogP (Crippen) 3.25
H-bond donors 5
H-bond acceptors 6
TPSA 120.28 Ų
Rotatable bonds 7
Aromatic rings 2 / 3
Heavy atoms 33
Fraction sp³ C 0.38
Formula C₂₄H₂₉ClN₂O₆

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 120.3
  • −1 ≤ LogP ≤ 5 3.25
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 477.0
  • LogP ≤ 5 3.25
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 120.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)O[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl
InChI 
InChI=1S/C24H29ClN2O6/c1-13(2)14-6-5-7-15(10-14)24(3,4)27-23(31)26-16-8-9-17(25)18(11-16)32-22-21(30)20(29)19(12-28)33-22/h5-11,19-22,28-30H,1,12H2,2-4H3,(H2,26,27,31)/t19-,20-,21-,22+/m1/s1
InChIKey 
DGCHEIBDGDMRPM-YSFYHYPLSA-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
PF00478

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_2464.

PDB 12

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

Ligand PDB entry

ChEMBL 16

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)