Ligand profile

1KL

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_1513 — dihydroorotate dehydrogenase

Via homolog PDB 5hin UniProt Q02127 Formula C₂₄H₂₃N₃O₄S
Mol. weight 449.53 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
1KL
PDB
5hin
UniProt (similar protein)
Q02127
Target protein
VK055_1513

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 449.53 Da
LogP (Crippen) 4.22
H-bond donors 1
H-bond acceptors 6
TPSA 99.50 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 32
Fraction sp³ C 0.25
Formula C₂₄H₂₃N₃O₄S

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 99.5
  • −1 ≤ LogP ≤ 5 4.22
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 449.5
  • LogP ≤ 5 4.22
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 99.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)c1ccc(cc1)NC(=O)c2ccc(cc2)N3C(=O)CSC3=C(C#N)C(=O)OC
InChI 
InChI=1S/C24H23N3O4S/c1-24(2,3)16-7-9-17(10-8-16)26-21(29)15-5-11-18(12-6-15)27-20(28)14-32-22(27)19(13-25)23(30)31-4/h5-12H,14H2,1-4H3,(H,26,29)
InChIKey 
JBCLOAAJLMUGLP-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
PDB
Binding sites
PF01180

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_1513.

PDB 74

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 50

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

Compound Similarity (Tanimoto)