Ligand profile

CHEMBL5204569

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0276 — threonine--tRNA ligase

Via homolog UniProt A0A3F3IEK2 Formula C₃₁H₃₀BrClN₆O₅
pchembl 6.99 ~102.3 nM
Mol. weight 681.98 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5204569
UniProt (similar protein)
A0A3F3IEK2
pchembl
6.990 (~102.3 nM)
Target protein
VK055_0276

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 681.98 Da
LogP (Crippen) 2.79
H-bond donors 5
H-bond acceptors 8
TPSA 168.44 Ų
Rotatable bonds 10
Aromatic rings 4 / 5
Heavy atoms 44
Fraction sp³ C 0.26
Formula C₃₁H₃₀BrClN₆O₅

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 168.4
  • −1 ≤ LogP ≤ 5 2.79
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 682.0
  • LogP ≤ 5 2.79
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 168.4
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(c2)CNC3=O)c1
InChI 
InChI=1S/C31H30BrClN6O5/c1-16(40)28(34)30(43)38-26(19-4-2-3-17(9-19)18-5-6-21-20(10-18)13-36-29(21)42)14-35-27(41)7-8-39-15-37-25-12-23(32)24(33)11-22(25)31(39)44/h2-6,9-12,15-16,26,28,40H,7-8,13-14,34H2,1H3,(H,35,41)(H,36,42)(H,38,43)/t16-,26+,28+/m1/s1
InChIKey 
NEMSMDWFKPPJRP-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)