Ligand profile

CHEMBL5982317

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1513 — dihydroorotate dehydrogenase

Via homolog UniProt Q02127 Formula C₂₄H₂₄N₄O₃

pchembl 9.20 ~0.6 nM

Mol. weight 416.48 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL5982317
UniProt (similar protein): Q02127
pchembl: 9.200 (~0.6 nM)
Target protein: VK055_1513

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 416.48 Da

LogP (Crippen) 3.19

H-bond donors 1

H-bond acceptors 7

TPSA 82.05 Å²

Rotatable bonds 5

Aromatic rings 4 / 4

Heavy atoms 31

Fraction sp³ C 0.21

Formula C₂₄H₂₄N₄O₃

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 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 82.0
−1 ≤ LogP ≤ 5 3.19

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 416.5
LogP ≤ 5 3.19
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 7

Veber's rules Pass

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 82.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

C=C(C)c1cn(-c2ccccc2C)c(=O)c2ccc(-n3nc(CO)n(CC)c3=O)cc12

InChI

InChI=1S/C24H24N4O3/c1-5-26-22(14-29)25-28(24(26)31)17-10-11-18-19(12-17)20(15(2)3)13-27(23(18)30)21-9-7-6-8-16(21)4/h6-13,29H,2,5,14H2,1,3-4H3

InChIKey

YYMNDXDCONMGAF-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: 1226004
Binding sites: PF01180

External resources

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

ChEMBL ChEMBL compound CHEMBL5982317 →
UniProt UniProt Q02127 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL5982317”) →

Other ligands for this protein

Quick navigation to other ligands bound to VK055_1513.

PDB 75

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)