Ligand profile

CHEMBL4214162

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01311 — Methylmalonate semialdehyde dehydrogenase acylating

Via homolog UniProt P00352 Formula C₂₈H₃₀FN₃O₂
pchembl 7.85 ~14.1 nM
Mol. weight 459.57 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4214162
UniProt (similar protein)
P00352
pchembl
7.850 (~14.1 nM)
Target protein
KP13_01311

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 459.57 Da
LogP (Crippen) 5.03
H-bond donors 0
H-bond acceptors 3
TPSA 53.51 Ų
Rotatable bonds 3
Aromatic rings 3 / 5
Heavy atoms 34
Fraction sp³ C 0.39
Formula C₂₈H₃₀FN₃O₂

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 53.5
  • −1 ≤ LogP ≤ 5 5.03
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 459.6
  • LogP ≤ 5 5.03
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 53.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)c1ccc(-c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)cc1
InChI 
InChI=1S/C28H30FN3O2/c1-28(2,3)20-8-6-18(7-9-20)25-22-16-21(29)10-11-24(22)30-17-23(25)27(34)32-14-12-31(13-15-32)26(33)19-4-5-19/h6-11,16-17,19H,4-5,12-15H2,1-3H3
InChIKey 
GWVMSTFAQOHEOM-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)