Ligand profile

ADI

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

Bound to: KP13_32224 — DNA polymerase IV

Via homolog PDB 3gv5 UniProt Q9UNA4 Formula C₁₀H₁₅N₅O₈P₂
Mol. weight 395.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ADI
PDB
3gv5
UniProt (similar protein)
Q9UNA4
Target protein
KP13_32224

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 395.21 Da
LogP (Crippen) 0.31
H-bond donors 4
H-bond acceptors 10
TPSA 192.14 Ų
Rotatable bonds 6
Aromatic rings 2 / 3
Heavy atoms 25
Fraction sp³ C 0.50
Formula C₁₀H₁₅N₅O₈P₂

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 192.1
  • −1 ≤ LogP ≤ 5 0.31
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 395.2
  • LogP ≤ 5 0.31
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 192.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1nc(c2c(n1)n(cn2)[C@H]3CC[C@H](O3)CO[P@@](=O)(O)OP(=O)(O)O)N
InChI 
InChI=1S/C10H15N5O8P2/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(22-7)3-21-25(19,20)23-24(16,17)18/h4-7H,1-3H2,(H,19,20)(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1
InChIKey 
QYFSANXOEHYVFG-NKWVEPMBSA-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)