Ligand profile

CHEMBL1231330

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01719 — ATP-dependent DNA helicase recQ

Via homolog UniProt P54132 Formula C₄H₇NO₅
pchembl 7.55 ~28.2 nM
Mol. weight 149.10 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1231330
UniProt (similar protein)
P54132
pchembl
7.550 (~28.2 nM)
Target protein
KP13_01719

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 149.10 Da
LogP (Crippen) -2.16
H-bond donors 4
H-bond acceptors 4
TPSA 120.85 Ų
Rotatable bonds 3
Aromatic rings 0 / 0
Heavy atoms 10
Fraction sp³ C 0.50
Formula C₄H₇NO₅

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 120.9
  • −1 ≤ LogP ≤ 5 -2.16
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 149.1
  • LogP ≤ 5 -2.16
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 120.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@H](C(=O)O)[C@H](O)C(=O)O
InChI 
InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2-/m0/s1
InChIKey 
YYLQUHNPNCGKJQ-LWMBPPNESA-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
Inconclusive
Curation
pdb_similarity_tanimoto
Binding sites
PF00270

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)