Ligand profile

ZINC2557486

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P24182 Formula C₁₅H₁₃Cl₂N₅
Tanimoto 1.00
Mol. weight 334.21 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2557486
UniProt (similar protein)
P24182
Tanimoto
1.000
Target protein
HT085_RS00225

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 334.21 Da
LogP (Crippen) 3.59
H-bond donors 1
H-bond acceptors 5
TPSA 69.62 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 22
Fraction sp³ C 0.13
Formula C₁₅H₁₃Cl₂N₅

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 69.6
  • −1 ≤ LogP ≤ 5 3.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 334.2
  • LogP ≤ 5 3.59
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 69.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1nc(-c2ccnc(N)n2)cn1Cc1c(Cl)cccc1Cl
InChI 
InChI=1S/C15H13Cl2N5/c1-9-20-14(13-5-6-19-15(18)21-13)8-22(9)7-10-11(16)3-2-4-12(10)17/h2-6,8H,7H2,1H3,(H2,18,19,21)
InChIKey 
CKSSZTMRRVJNNG-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
L23
Homolog
P24182

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)