Ligand profile

CHEMBL1590552

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01719 — ATP-dependent DNA helicase recQ

Via homolog UniProt P54132 Formula C₁₁H₁₄N₅Na₄O₁₃P₃S
pchembl 8.55 ~2.8 nM
Mol. weight 641.20 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1590552
UniProt (similar protein)
P54132
pchembl
8.550 (~2.8 nM)
Target protein
KP13_01719

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 641.20 Da
LogP (Crippen) -15.42
H-bond donors 3
H-bond acceptors 19
TPSA 290.45 Ų
Rotatable bonds 9
Aromatic rings 2 / 3
Heavy atoms 37
Fraction sp³ C 0.55
Formula C₁₁H₁₄N₅Na₄O₁₃P₃S

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 290.4
  • −1 ≤ LogP ≤ 5 -15.42
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 641.2
  • LogP ≤ 5 -15.42
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 19
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 290.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+]
InChI 
InChI=1S/C11H18N5O13P3S.4Na/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21;;;;/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21);;;;/q;4*+1/p-4/t4-,6+,7-,10-;;;;/m1..../s1
InChIKey 
UEEFBRHXFDJPTA-GFFSQCHJSA-J

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)