Ligand profile

ZINC1776011316

Virtual-screening candidate from ZINC.

Bound to: KP13_03557 — DNA ligase

Via homolog UniProt Q837V6 Formula C₁₂H₁₈N₂O₇P⁺
Tanimoto 0.70
Mol. weight 333.26 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1776011316
UniProt (similar protein)
Q837V6
Tanimoto
0.700
Target protein
KP13_03557

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 333.26 Da
LogP (Crippen) -1.74
H-bond donors 5
H-bond acceptors 5
TPSA 154.19 Ų
Rotatable bonds 5
Aromatic rings 1 / 2
Heavy atoms 22
Fraction sp³ C 0.50
Formula C₁₂H₁₈N₂O₇P⁺

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 154.2
  • −1 ≤ LogP ≤ 5 -1.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 333.3
  • LogP ≤ 5 -1.74
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 154.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H]2O)c1
InChI 
InChI=1S/C12H17N2O7P/c13-11(17)7-2-1-4-14(6-7)12-10(16)9(15)8(21-12)3-5-22(18,19)20/h1-2,4,6,8-10,12,15-16H,3,5H2,(H3-,13,17,18,19,20)/p+1/t8-,9-,10-,12-/m1/s1
InChIKey 
IOOURWTZJPMTJA-DNRKLUKYSA-O

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
NMN
Homolog
Q837V6

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_03557.

PDB 9

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

Ligand PDB entry

ChEMBL 1

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)