Ligand profile

BVT

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

Bound to: VK055_1346 — hypothetical protein

Via homolog PDB 6eo0 UniProt Q6DHI5 Formula C₄₇H₆₃N₁₁O₁₉P₂S
Mol. weight 1180.09 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
BVT
PDB
6eo0
UniProt (similar protein)
Q6DHI5
Target protein
VK055_1346

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1180.09 Da
LogP (Crippen) 0.96
H-bond donors 13
H-bond acceptors 24
TPSA 433.97 Ų
Rotatable bonds 28
Aromatic rings 5 / 8
Heavy atoms 80
Fraction sp³ C 0.51
Formula C₄₇H₆₃N₁₁O₁₉P₂S

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 434.0
  • −1 ≤ LogP ≤ 5 0.96
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1180.1
  • LogP ≤ 5 0.96
  • H-bond donors ≤ 5 13
  • H-bond acceptors ≤ 10 24
Veber's rules Fail
  • Rotatable bonds ≤ 10 28
  • TPSA ≤ 140 Ų 434.0
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)NCCC(=O)O)NC(=O)OCc8ccccc8
InChI 
InChI=1S/C47H63N11O19P2S/c1-25(2)55-43(65)31(18-27-19-49-29-13-7-6-12-28(27)29)56-42(64)30(57-46(66)71-20-26-10-4-3-5-11-26)14-8-9-16-53-47(54-17-15-34(59)60)76-39-37(62)33(75-45(39)80-47)22-73-79(69,70)77-78(67,68)72-21-32-36(61)38(63)44(74-32)58-24-52-35-40(48)50-23-51-41(35)58/h3-7,10-13,19,23-25,30-33,36-39,44-45,49,53-54,61-63H,8-9,14-18,20-22H2,1-2H3,(H,55,65)(H,56,64)(H,57,66)(H,59,60)(H,67,68)(H,69,70)(H2,48,50,51)/t30-,31-,32+,33+,36+,37+,38+,39+,44+,45+,47-/m0/s1
InChIKey 
YXTVLLWQDXVSFE-WDVUSYHVSA-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)