Ligand profile

BJW

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

Bound to: VK055_1346 — hypothetical protein

Via homolog PDB 6enx UniProt Q6DHI5 Formula C₄₈H₆₄N₁₀O₁₉P₂S
Mol. weight 1179.11 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
BJW
PDB
6enx
UniProt (similar protein)
Q6DHI5
Target protein
VK055_1346

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1179.11 Da
LogP (Crippen) 2.19
H-bond donors 12
H-bond acceptors 23
TPSA 421.94 Ų
Rotatable bonds 28
Aromatic rings 5 / 8
Heavy atoms 80
Fraction sp³ C 0.52
Formula C₄₈H₆₄N₁₀O₁₉P₂S

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 421.9
  • −1 ≤ LogP ≤ 5 2.19
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1179.1
  • LogP ≤ 5 2.19
  • H-bond donors ≤ 5 12
  • H-bond acceptors ≤ 10 23
Veber's rules Fail
  • Rotatable bonds ≤ 10 28
  • TPSA ≤ 140 Ų 421.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](CCCCN[C@@]3(O[C@@H]4[C@@H]([C@H](O[C@@H]4S3)COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O)CCCC(=O)O)NC(=O)OCc8ccccc8
InChI 
InChI=1S/C48H64N10O19P2S/c1-26(2)55-44(65)32(19-28-20-50-30-14-7-6-13-29(28)30)56-43(64)31(57-47(66)71-21-27-11-4-3-5-12-27)15-8-9-18-54-48(17-10-16-35(59)60)76-40-38(62)34(75-46(40)80-48)23-73-79(69,70)77-78(67,68)72-22-33-37(61)39(63)45(74-33)58-25-53-36-41(49)51-24-52-42(36)58/h3-7,11-14,20,24-26,31-34,37-40,45-46,50,54,61-63H,8-10,15-19,21-23H2,1-2H3,(H,55,65)(H,56,64)(H,57,66)(H,59,60)(H,67,68)(H,69,70)(H2,49,51,52)/t31-,32-,33+,34+,37+,38+,39+,40+,45+,46+,48+/m0/s1
InChIKey 
XUCUAEBJCFCJBU-KVSCZEPFSA-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
PF02146

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_1346.

PDB 20

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

Ligand PDB entry

ChEMBL 85

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)