Ligand profile

CHEMBL1200916

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01311 — Methylmalonate semialdehyde dehydrogenase acylating

Via homolog UniProt P00352 Formula C₂₁H₂₇ClN₂S₂
pchembl 7.90 ~12.6 nM
Mol. weight 407.05 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1200916
UniProt (similar protein)
P00352
pchembl
7.900 (~12.6 nM)
Target protein
KP13_01311

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 407.05 Da
LogP (Crippen) 6.31
H-bond donors 0
H-bond acceptors 4
TPSA 6.48 Ų
Rotatable bonds 4
Aromatic rings 2 / 4
Heavy atoms 26
Fraction sp³ C 0.43
Formula C₂₁H₂₇ClN₂S₂

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 6.5
  • −1 ≤ LogP ≤ 5 6.31
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 407.0
  • LogP ≤ 5 6.31
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 6.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.Cl
InChI 
InChI=1S/C21H26N2S2.ClH/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23;/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3;1H
InChIKey 
NZFNXWQNBYZDAQ-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)