Ligand profile

9LH

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3191 — undecaprenyl-phosphate alpha-N-acetylglucosaminyl 1-phosphatetransferase

Via homolog UniProt P0C1R8 Formula C₃₈H₆₂N₄O₁₆
pchembl 6.60 ~251.2 nM
Mol. weight 830.93 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
9LH
UniProt (similar protein)
P0C1R8
pchembl
6.600 (~251.2 nM)
Target protein
VK055_3191

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 830.93 Da
LogP (Crippen) -2.48
H-bond donors 11
H-bond acceptors 17
TPSA 311.82 Ų
Rotatable bonds 20
Aromatic rings 1 / 4
Heavy atoms 58
Fraction sp³ C 0.79
Formula C₃₈H₆₂N₄O₁₆

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 311.8
  • −1 ≤ LogP ≤ 5 -2.48
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 830.9
  • LogP ≤ 5 -2.48
  • H-bond donors ≤ 5 11
  • H-bond acceptors ≤ 10 17
Veber's rules Fail
  • Rotatable bonds ≤ 10 20
  • TPSA ≤ 140 Ų 311.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)CCCCCCCCC/C=C/C(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O
InChI 
InChI=1S/C38H62N4O16/c1-19(2)13-11-9-7-5-4-6-8-10-12-14-24(46)40-27-31(51)28(48)22(55-37(27)58-36-26(39-20(3)44)30(50)29(49)23(18-43)56-36)17-21(45)34-32(52)33(53)35(57-34)42-16-15-25(47)41-38(42)54/h12,14-16,19,21-23,26-37,43,45,48-53H,4-11,13,17-18H2,1-3H3,(H,39,44)(H,40,46)(H,41,47,54)/b14-12+/t21-,22-,23-,26-,27-,28+,29-,30-,31-,32+,33-,34-,35-,36-,37+/m1/s1
InChIKey 
MEYZYGMYMLNUHJ-DIRMKAHISA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF00953

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_3191.

ChEMBL 25

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 1

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

Compound Similarity (Tanimoto)