Ligand profile

0OH

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_32224 — DNA polymerase IV

Via homolog PDB 4ebc UniProt Q9UNA4 Formula C₁₂H₁₈N₅O₁₁P₃
Mol. weight 501.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
0OH
PDB
4ebc
UniProt (similar protein)
Q9UNA4
Target protein
KP13_32224

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 501.22 Da
LogP (Crippen) 0.06
H-bond donors 6
H-bond acceptors 12
TPSA 249.67 Ų
Rotatable bonds 8
Aromatic rings 2 / 4
Heavy atoms 31
Fraction sp³ C 0.58
Formula C₁₂H₁₈N₅O₁₁P₃

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 249.7
  • −1 ≤ LogP ≤ 5 0.06
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 501.2
  • LogP ≤ 5 0.06
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 249.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@]4([C@@H]3C4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
InChI 
InChI=1S/C12H18N5O11P3/c13-10-9-11(15-4-14-10)17(5-16-9)7-1-8(18)12(2-6(7)12)3-26-30(22,23)28-31(24,25)27-29(19,20)21/h4-8,18H,1-3H2,(H,22,23)(H,24,25)(H2,13,14,15)(H2,19,20,21)/t6-,7+,8+,12+/m1/s1
InChIKey 
ZDQTYRSOYYLILG-VXDIOVFMSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00817

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_32224.

PDB 31

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

Ligand PDB entry

ChEMBL 3

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)