Ligand profile

CHEMBL1607827

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01311 — Methylmalonate semialdehyde dehydrogenase acylating

Via homolog UniProt P00352 Formula C₂₁H₃₀N₄S₃
pchembl 8.49 ~3.2 nM
Mol. weight 434.70 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1607827
UniProt (similar protein)
P00352
pchembl
8.490 (~3.2 nM)
Target protein
KP13_01311

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 434.70 Da
LogP (Crippen) 4.31
H-bond donors 1
H-bond acceptors 5
TPSA 21.75 Ų
Rotatable bonds 8
Aromatic rings 2 / 3
Heavy atoms 28
Fraction sp³ C 0.48
Formula C₂₁H₃₀N₄S₃

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 21.8
  • −1 ≤ LogP ≤ 5 4.31
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 434.7
  • LogP ≤ 5 4.31
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 21.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CSc1cccc(NC(=S)N(CCCN2CCN(C)CC2)Cc2cccs2)c1
InChI 
InChI=1S/C21H30N4S3/c1-23-11-13-24(14-12-23)9-5-10-25(17-20-8-4-15-28-20)21(26)22-18-6-3-7-19(16-18)27-2/h3-4,6-8,15-16H,5,9-14,17H2,1-2H3,(H,22,26)
InChIKey 
UQNIQQMLYLZLQM-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
Activity
Inconclusive
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)