Ligand profile

BTX

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3123 — biotin operon repressor

Via homolog UniProt A0A0E7NXW5 Formula C₂₀H₃₀N₇O₈PS
pchembl 7.52 ~30.2 nM
Mol. weight 559.54 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
BTX
UniProt (similar protein)
A0A0E7NXW5
pchembl
7.520 (~30.2 nM)
Target protein
VK055_3123

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 559.54 Da
LogP (Crippen) -0.11
H-bond donors 6
H-bond acceptors 13
TPSA 216.20 Ų
Rotatable bonds 11
Aromatic rings 2 / 5
Heavy atoms 37
Fraction sp³ C 0.70
Formula C₂₀H₃₀N₇O₈PS

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 216.2
  • −1 ≤ LogP ≤ 5 -0.11
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 559.5
  • LogP ≤ 5 -0.11
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 216.2
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)OCCCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O)O)N
InChI 
InChI=1S/C20H30N7O8PS/c21-17-14-18(23-8-22-17)27(9-24-14)19-16(29)15(28)11(35-19)6-34-36(31,32)33-5-3-1-2-4-12-13-10(7-37-12)25-20(30)26-13/h8-13,15-16,19,28-29H,1-7H2,(H,31,32)(H2,21,22,23)(H2,25,26,30)/t10-,11+,12-,13-,15+,16+,19+/m0/s1
InChIKey 
KBOGUFFJCBPJEH-SQGSUPJISA-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
Activity
304764.0
Curation
pdb_similarity_tanimoto
Binding sites
PF02237' '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 5

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

Ligand PDB entry

ChEMBL 1

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)