Ligand profile

ZINC27309014

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00225 — acetyl-CoA carboxylase biotin carboxylase subunit

Via homolog UniProt P37798 Formula C₁₄H₁₀Cl₂N₄
Tanimoto 0.74
Mol. weight 305.17 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC27309014
UniProt (similar protein)
P37798
Tanimoto
0.744
Target protein
HT085_RS00225

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 305.17 Da
LogP (Crippen) 3.89
H-bond donors 1
H-bond acceptors 4
TPSA 64.69 Ų
Rotatable bonds 1
Aromatic rings 3 / 3
Heavy atoms 20
Fraction sp³ C 0.07
Formula C₁₄H₁₀Cl₂N₄

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 64.7
  • −1 ≤ LogP ≤ 5 3.89
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 305.2
  • LogP ≤ 5 3.89
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 64.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ncc2cc(-c3c(Cl)cccc3Cl)c(N)nc2n1
InChI 
InChI=1S/C14H10Cl2N4/c1-7-18-6-8-5-9(13(17)20-14(8)19-7)12-10(15)3-2-4-11(12)16/h2-6H,1H3,(H2,17,18,19,20)
InChIKey 
SRQDMYVJIPLUBX-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL58627
Homolog
P37798

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00225.

PDB 30

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 15

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)