Ligand profile

ZINC12385735

Virtual-screening candidate from ZINC.

Bound to: KP13_01311 — Methylmalonate semialdehyde dehydrogenase acylating

Via homolog UniProt P00352 Formula C₂₁H₂₅ClN₄O
Tanimoto 1.00
Mol. weight 384.91 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12385735
UniProt (similar protein)
P00352
Tanimoto
1.000
Target protein
KP13_01311

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 384.91 Da
LogP (Crippen) 3.49
H-bond donors 0
H-bond acceptors 4
TPSA 41.37 Ų
Rotatable bonds 4
Aromatic rings 2 / 5
Heavy atoms 27
Fraction sp³ C 0.52
Formula C₂₁H₂₅ClN₄O

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 41.4
  • −1 ≤ LogP ≤ 5 3.49
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 384.9
  • LogP ≤ 5 3.49
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 41.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCn1cc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)cn1
InChI 
InChI=1S/C21H25ClN4O/c1-2-25-13-16(11-23-25)19-10-17-14-24(12-15-5-3-6-18(22)9-15)20(27)21(17)7-4-8-26(19)21/h3,5-6,9,11,13,17,19H,2,4,7-8,10,12,14H2,1H3/t17-,19-,21-/m0/s1
InChIKey 
OZWKHPMPTFKOSI-CUWPLCDZSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL1330916
Homolog
P00352

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 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)