Ligand profile

ZINC6603791

Virtual-screening candidate from ZINC.

Bound to: KP13_00947 — Alpha-ketoglutarate-dependent dioxygenase alkB

Via homolog UniProt Q13686 Formula C₁₇H₁₂ClFN₂O₂
Tanimoto 0.59
Mol. weight 330.75 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6603791
UniProt (similar protein)
Q13686
Tanimoto
0.586
Target protein
KP13_00947

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 330.75 Da
LogP (Crippen) 4.02
H-bond donors 0
H-bond acceptors 4
TPSA 44.12 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 23
Fraction sp³ C 0.06
Formula C₁₇H₁₂ClFN₂O₂

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 44.1
  • −1 ≤ LogP ≤ 5 4.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 330.7
  • LogP ≤ 5 4.02
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 44.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(OCc1c(F)cccc1Cl)c1cnn(-c2ccccc2)c1
InChI 
InChI=1S/C17H12ClFN2O2/c18-15-7-4-8-16(19)14(15)11-23-17(22)12-9-20-21(10-12)13-5-2-1-3-6-13/h1-10H,11H2
InChIKey 
MQGHIWRLBQRCON-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
CHEMBL5595760
Homolog
Q13686

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_00947.

PDB 4

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

Ligand PDB entry

ChEMBL 41

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)