Ligand profile

H78

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

Bound to: VK055_2378 — di-trans,poly-cis-decaprenylcistransferase

Via homolog PDB 3wyj UniProt P60472 Formula C₃₄H₃₆N₂O₁₈P₄S₂
Mol. weight 948.69 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
H78
PDB
3wyj
UniProt (similar protein)
P60472
Target protein
VK055_2378

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 948.69 Da
LogP (Crippen) 3.71
H-bond donors 12
H-bond acceptors 10
TPSA 362.92 Ų
Rotatable bonds 16
Aromatic rings 5 / 5
Heavy atoms 60
Fraction sp³ C 0.12
Formula C₃₄H₃₆N₂O₁₈P₄S₂

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 362.9
  • −1 ≤ LogP ≤ 5 3.71
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 948.7
  • LogP ≤ 5 3.71
  • H-bond donors ≤ 5 12
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 362.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(cc(c1)c2cccc(c2)NS(=O)(=O)c3cccc(c3)S(=O)(=O)Nc4cccc(c4)c5cccc(c5)CC(O)(P(=O)(O)O)P(=O)(O)O)CC(O)(P(=O)(O)O)P(=O)(O)O
InChI 
InChI=1S/C34H36N2O18P4S2/c37-33(55(39,40)41,56(42,43)44)21-23-6-1-8-25(16-23)27-10-3-12-29(18-27)35-59(51,52)31-14-5-15-32(20-31)60(53,54)36-30-13-4-11-28(19-30)26-9-2-7-24(17-26)22-34(38,57(45,46)47)58(48,49)50/h1-20,35-38H,21-22H2,(H2,39,40,41)(H2,42,43,44)(H2,45,46,47)(H2,48,49,50)
InChIKey 
UKSQFLAKPJZXNT-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
PF01255

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_2378.

PDB 3

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

Ligand PDB entry

ChEMBL 17

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)