Ligand profile

BT5

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

Bound to: VK055_3123 — biotin operon repressor

Via homolog PDB 1wqw UniProt O57883 Formula C₂₀H₂₈N₇O₉PS
Mol. weight 573.53 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
BT5
PDB
1wqw
UniProt (similar protein)
O57883
Target protein
VK055_3123

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 573.53 Da
LogP (Crippen) -0.59
H-bond donors 6
H-bond acceptors 14
TPSA 233.27 Ų
Rotatable bonds 10
Aromatic rings 2 / 5
Heavy atoms 38
Fraction sp³ C 0.65
Formula C₂₀H₂₈N₇O₉PS

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 233.3
  • −1 ≤ LogP ≤ 5 -0.59
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 573.5
  • LogP ≤ 5 -0.59
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 233.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O)O)N
InChI 
InChI=1S/C20H28N7O9PS/c21-17-14-18(23-7-22-17)27(8-24-14)19-16(30)15(29)10(35-19)5-34-37(32,33)36-12(28)4-2-1-3-11-13-9(6-38-11)25-20(31)26-13/h7-11,13,15-16,19,29-30H,1-6H2,(H,32,33)(H2,21,22,23)(H2,25,26,31)/t9-,10+,11-,13-,15+,16+,19+/m0/s1
InChIKey 
UTQCSTJVMLODHM-RHCAYAJFSA-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
PF03099

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_3123.

PDB 4

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

Ligand PDB entry

ChEMBL 2

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)