Ligand profile

CHEMBL4210671

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01311 — Methylmalonate semialdehyde dehydrogenase acylating

Via homolog UniProt P00352 Formula C₂₇H₂₉FN₄O₄S
pchembl 8.00 ~10.0 nM
Mol. weight 524.62 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4210671
UniProt (similar protein)
P00352
pchembl
8.000 (~10.0 nM)
Target protein
KP13_01311

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 524.62 Da
LogP (Crippen) 2.83
H-bond donors 0
H-bond acceptors 6
TPSA 90.89 Ų
Rotatable bonds 5
Aromatic rings 3 / 5
Heavy atoms 37
Fraction sp³ C 0.37
Formula C₂₇H₂₉FN₄O₄S

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 90.9
  • −1 ≤ LogP ≤ 5 2.83
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 524.6
  • LogP ≤ 5 2.83
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 90.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C=O)(c3ccccc3)CC2)CC1
InChI 
InChI=1S/C27H29FN4O4S/c1-37(35,36)32-15-13-31(14-16-32)26(34)23-18-29-24-8-7-21(28)17-22(24)25(23)30-11-9-27(19-33,10-12-30)20-5-3-2-4-6-20/h2-8,17-19H,9-16H2,1H3
InChIKey 
VOXMVUIBQYRLEA-UHFFFAOYSA-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
PF00171

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_01311.

PDB 11

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)