Ligand profile

CHEMBL1596388

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01719 — ATP-dependent DNA helicase recQ

Via homolog UniProt P54132 Formula C₂₁H₂₇N₇NaO₁₆P₃S
pchembl 7.60 ~25.1 nM
Mol. weight 781.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1596388
UniProt (similar protein)
P54132
pchembl
7.600 (~25.1 nM)
Target protein
KP13_01719

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 781.46 Da
LogP (Crippen) -6.62
H-bond donors 7
H-bond acceptors 20
TPSA 353.38 Ų
Rotatable bonds 13
Aromatic rings 3 / 5
Heavy atoms 49
Fraction sp³ C 0.48
Formula C₂₁H₂₇N₇NaO₁₆P₃S

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 353.4
  • −1 ≤ LogP ≤ 5 -6.62
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 781.5
  • LogP ≤ 5 -6.62
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 20
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 353.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=S)c1ccc[n+]([C@@H]2O[C@@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])O)[C@H]3O)C(O)C2O)c1.[Na+]
InChI 
InChI=1S/C21H28N7O16P3S.Na/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(43-45(32,33)34)14(30)11(42-21)6-40-47(37,38)44-46(35,36)39-5-10-13(29)15(31)20(41-10)27-3-1-2-9(4-27)18(23)48;/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,48);/q;+1/p-1/t10-,11+,13?,14-,15?,16+,20+,21+;/m0./s1
InChIKey 
RFGBSJGYGUYCBT-WHYFTQOFSA-M

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
Inconclusive
Curation
pdb_similarity_tanimoto
Binding sites
PF00270' 'PF00271

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)