Ligand profile

CHEMBL1208983

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3786 — peptide deformylase

Via homolog UniProt Q9I7A8 Formula C₁₉H₂₉N₃O₄S
pchembl 7.72 ~19.1 nM
Mol. weight 395.53 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1208983
UniProt (similar protein)
Q9I7A8
pchembl
7.720 (~19.1 nM)
Target protein
VK055_3786

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 395.53 Da
LogP (Crippen) 2.42
H-bond donors 3
H-bond acceptors 5
TPSA 98.74 Ų
Rotatable bonds 7
Aromatic rings 1 / 2
Heavy atoms 27
Fraction sp³ C 0.63
Formula C₁₉H₂₉N₃O₄S

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 98.7
  • −1 ≤ LogP ≤ 5 2.42
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 395.5
  • LogP ≤ 5 2.42
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 98.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)[C@H](NC(=O)c1cccs1)C(=O)N(CC(=O)NO)CC1CCCC1
InChI 
InChI=1S/C19H29N3O4S/c1-19(2,3)16(20-17(24)14-9-6-10-27-14)18(25)22(12-15(23)21-26)11-13-7-4-5-8-13/h6,9-10,13,16,26H,4-5,7-8,11-12H2,1-3H3,(H,20,24)(H,21,23)/t16-/m1/s1
InChIKey 
ORIPMIAPYKWKBP-MRXNPFEDSA-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
Binding sites
PF01327

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_3786.

PDB 12

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

Ligand PDB entry

ChEMBL 99

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)