Ligand profile

CHEMBL4212671

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01311 — Methylmalonate semialdehyde dehydrogenase acylating

Via homolog UniProt P00352 Formula C₂₆H₂₆FN₅O₃S
pchembl 8.22 ~6.0 nM
Mol. weight 507.59 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4212671
UniProt (similar protein)
P00352
pchembl
8.220 (~6.0 nM)
Target protein
KP13_01311

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 507.59 Da
LogP (Crippen) 3.16
H-bond donors 0
H-bond acceptors 5
TPSA 97.61 Ų
Rotatable bonds 5
Aromatic rings 3 / 5
Heavy atoms 36
Fraction sp³ C 0.35
Formula C₂₆H₂₆FN₅O₃S

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 97.6
  • −1 ≤ LogP ≤ 5 3.16
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 507.6
  • LogP ≤ 5 3.16
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 97.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)S(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1
InChI 
InChI=1S/C26H26FN5O3S/c1-30(2)36(34,35)32-13-11-31(12-14-32)25(33)22-16-29-23-8-7-20(27)15-21(23)24(22)18-3-5-19(6-4-18)26(17-28)9-10-26/h3-8,15-16H,9-14H2,1-2H3
InChIKey 
BUJDICBPYGHUSZ-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)