Ligand profile

CHEMBL4213024

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01311 — Methylmalonate semialdehyde dehydrogenase acylating

Via homolog UniProt P00352 Formula C₂₈H₃₁FN₆O₃S
pchembl 7.85 ~14.1 nM
Mol. weight 550.66 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4213024
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 550.66 Da
LogP (Crippen) 3.00
H-bond donors 0
H-bond acceptors 6
TPSA 100.85 Ų
Rotatable bonds 5
Aromatic rings 3 / 5
Heavy atoms 39
Fraction sp³ C 0.39
Formula C₂₈H₃₁FN₆O₃S

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 100.8
  • −1 ≤ LogP ≤ 5 3.00
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 550.7
  • LogP ≤ 5 3.00
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 100.8
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)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1
InChI 
InChI=1S/C28H31FN6O3S/c1-32(2)39(37,38)35-16-14-34(15-17-35)27(36)24-19-31-25-9-8-22(29)18-23(25)26(24)33-12-10-28(20-30,11-13-33)21-6-4-3-5-7-21/h3-9,18-19H,10-17H2,1-2H3
InChIKey 
IPRTVRBMOGEPMJ-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)