Ligand profile

CHEMBL4213304

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01311 — Methylmalonate semialdehyde dehydrogenase acylating

Via homolog UniProt P00352 Formula C₂₈H₃₁N₅O₄S
pchembl 7.92 ~12.0 nM
Mol. weight 533.65 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4213304
UniProt (similar protein)
P00352
pchembl
7.920 (~12.0 nM)
Target protein
KP13_01311

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 533.65 Da
LogP (Crippen) 3.02
H-bond donors 0
H-bond acceptors 7
TPSA 106.84 Ų
Rotatable bonds 5
Aromatic rings 3 / 5
Heavy atoms 38
Fraction sp³ C 0.39
Formula C₂₈H₃₁N₅O₄S

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 106.8
  • −1 ≤ LogP ≤ 5 3.02
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 533.7
  • LogP ≤ 5 3.02
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 106.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc2ncc(C(=O)N3CCN(S(C)(=O)=O)CC3)c(N3CCC(C#N)(c4ccccc4)CC3)c2c1
InChI 
InChI=1S/C28H31N5O4S/c1-37-22-8-9-25-23(18-22)26(31-12-10-28(20-29,11-13-31)21-6-4-3-5-7-21)24(19-30-25)27(34)32-14-16-33(17-15-32)38(2,35)36/h3-9,18-19H,10-17H2,1-2H3
InChIKey 
LXZPTKHHMFQKBR-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)