Ligand profile

CHEMBL5202947

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0276 — threonine--tRNA ligase

Via homolog UniProt A0A3F3IEK2 Formula C₃₁H₃₀BrClN₈O₄
pchembl 6.32 ~478.6 nM
Mol. weight 693.99 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5202947
UniProt (similar protein)
A0A3F3IEK2
pchembl
6.320 (~478.6 nM)
Target protein
VK055_0276

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 693.99 Da
LogP (Crippen) 3.08
H-bond donors 5
H-bond acceptors 10
TPSA 191.14 Ų
Rotatable bonds 10
Aromatic rings 5 / 5
Heavy atoms 45
Fraction sp³ C 0.23
Formula C₃₁H₃₀BrClN₈O₄

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 191.1
  • −1 ≤ LogP ≤ 5 3.08
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 694.0
  • LogP ≤ 5 3.08
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 191.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2cc(Br)c(Cl)cc2c1=O)c1cccc(-c2ccc3c(N)ncnc3c2)c1
InChI 
InChI=1S/C31H30BrClN8O4/c1-16(42)28(34)30(44)40-26(19-4-2-3-17(9-19)18-5-6-20-24(10-18)37-14-38-29(20)35)13-36-27(43)7-8-41-15-39-25-12-22(32)23(33)11-21(25)31(41)45/h2-6,9-12,14-16,26,28,42H,7-8,13,34H2,1H3,(H,36,43)(H,40,44)(H2,35,37,38)/t16-,26+,28+/m1/s1
InChIKey 
BZDITDHDOSWBNT-RKQBMHSKSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Source
ChEMBL
Curation
pdb_similarity_tanimoto
Binding sites
PF00587

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_0276.

PDB 12

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

Ligand PDB entry

ChEMBL 27

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)