Ligand profile

ZINC1775962540

Virtual-screening candidate from ZINC.

Bound to: KP13_09841 — ADP compounds hydrolase nudE

Via homolog UniProt Q9UKK9 Formula C₂₀H₂₀Cl₂N₈O₃
Tanimoto 1.00
Mol. weight 491.34 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1775962540
UniProt (similar protein)
Q9UKK9
Tanimoto
1.000
Target protein
KP13_09841

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 491.34 Da
LogP (Crippen) 1.25
H-bond donors 1
H-bond acceptors 11
TPSA 116.01 Ų
Rotatable bonds 4
Aromatic rings 4 / 5
Heavy atoms 33
Fraction sp³ C 0.35
Formula C₂₀H₂₀Cl₂N₈O₃

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 116.0
  • −1 ≤ LogP ≤ 5 1.25
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 491.3
  • LogP ≤ 5 1.25
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 11
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 116.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2nnc(-c3ccc(Cl)c(Cl)c3)o2)n(C)c1=O
InChI 
InChI=1S/C20H20Cl2N8O3/c1-27-16-15(18(31)28(2)20(27)32)30(19(24-16)29-7-5-23-6-8-29)10-14-25-26-17(33-14)11-3-4-12(21)13(22)9-11/h3-4,9,23H,5-8,10H2,1-2H3
InChIKey 
QXCXMVYVUHVFLP-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
9CH
Homolog
Q9UKK9

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_09841.

PDB 54

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

Ligand PDB entry

ChEMBL 5

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)