Ligand profile

CHEMBL1715183

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01719 — ATP-dependent DNA helicase recQ

Via homolog UniProt Q14191 Formula C₃₆H₅₉FN₅O₁₂P
Mol. weight 803.86 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1715183
UniProt (similar protein)
Q14191
Target protein
KP13_01719

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 803.86 Da
LogP (Crippen) 4.01
H-bond donors 6
H-bond acceptors 15
TPSA 236.69 Ų
Rotatable bonds 26
Aromatic rings 2 / 4
Heavy atoms 55
Fraction sp³ C 0.78
Formula C₃₆H₅₉FN₅O₁₂P

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 236.7
  • −1 ≤ LogP ≤ 5 4.01
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 803.9
  • LogP ≤ 5 4.01
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 15
Veber's rules Fail
  • Rotatable bonds ≤ 10 26
  • TPSA ≤ 140 Ų 236.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCCCCCCNc1ccn(C2OC(COP(=O)(O)OCC3OC(n4cc(F)c(=O)[nH]c4=O)CC3O)C(O)C2O)c(=O)n1
InChI 
InChI=1S/C36H59FN5O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-38-29-18-20-41(35(47)39-29)34-32(45)31(44)28(54-34)24-52-55(49,50)51-23-27-26(43)21-30(53-27)42-22-25(37)33(46)40-36(42)48/h18,20,22,26-28,30-32,34,43-45H,2-17,19,21,23-24H2,1H3,(H,49,50)(H,38,39,47)(H,40,46,48)
InChIKey 
WDHQBQJQPYACSM-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
Curation
pdb_similarity_tanimoto
Binding sites
PF01612

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_01719.

PDB 4

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

Ligand PDB entry

ChEMBL 23

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)