Ligand profile

CHEMBL4210851

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01311 — Methylmalonate semialdehyde dehydrogenase acylating

Via homolog UniProt P00352 Formula C₂₈H₃₅FN₄O₂
pchembl 7.72 ~19.1 nM
Mol. weight 478.61 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4210851
UniProt (similar protein)
P00352
pchembl
7.720 (~19.1 nM)
Target protein
KP13_01311

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 478.61 Da
LogP (Crippen) 4.62
H-bond donors 0
H-bond acceptors 4
TPSA 56.75 Ų
Rotatable bonds 3
Aromatic rings 2 / 6
Heavy atoms 35
Fraction sp³ C 0.61
Formula C₂₈H₃₅FN₄O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 56.8
  • −1 ≤ LogP ≤ 5 4.62
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 478.6
  • LogP ≤ 5 4.62
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 56.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1cnc2ccc(F)cc2c1N1CCC2(CCCCC2)CC1)N1CCN(C(=O)C2CC2)CC1
InChI 
InChI=1S/C28H35FN4O2/c29-21-6-7-24-22(18-21)25(31-12-10-28(11-13-31)8-2-1-3-9-28)23(19-30-24)27(35)33-16-14-32(15-17-33)26(34)20-4-5-20/h6-7,18-20H,1-5,8-17H2
InChIKey 
MWFYYBIHCJNYLO-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)