Ligand profile

CHEMBL5557834

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_09841 — ADP compounds hydrolase nudE

Via homolog UniProt Q9UKK9 Formula C₂₆H₃₀Cl₂F₃N₉O₅
Mol. weight 676.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5557834
UniProt (similar protein)
Q9UKK9
Target protein
KP13_09841

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 676.48 Da
LogP (Crippen) 2.33
H-bond donors 2
H-bond acceptors 13
TPSA 170.54 Ų
Rotatable bonds 8
Aromatic rings 4 / 5
Heavy atoms 45
Fraction sp³ C 0.46
Formula C₂₆H₃₀Cl₂F₃N₉O₅

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 170.5
  • −1 ≤ LogP ≤ 5 2.33
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 676.5
  • LogP ≤ 5 2.33
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 170.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1c(=O)c2c(nc(N3CCN(CCCCN)CC3)n2Cc2nnc(-c3ccc(Cl)c(Cl)c3)o2)n(C)c1=O.O=C(O)C(F)(F)F
InChI 
InChI=1S/C24H29Cl2N9O3.C2HF3O2/c1-31-20-19(22(36)32(2)24(31)37)35(23(28-20)34-11-9-33(10-12-34)8-4-3-7-27)14-18-29-30-21(38-18)15-5-6-16(25)17(26)13-15;3-2(4,5)1(6)7/h5-6,13H,3-4,7-12,14,27H2,1-2H3;(H,6,7)
InChIKey 
HUVUZNQRZUHHLA-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
Active
Binding sites
PF00293

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 4

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)