Ligand profile

ZINC31516918

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00005 — chromosomal replication initiator protein DnaA

Via homolog UniProt O66659 Formula C₁₅H₂₃N₆O₈P
Tanimoto 0.69
Mol. weight 446.36 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC31516918
UniProt (similar protein)
O66659
Tanimoto
0.692
Target protein
HT085_RS00005

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 446.36 Da
LogP (Crippen) -1.33
H-bond donors 5
H-bond acceptors 13
TPSA 218.16 Ų
Rotatable bonds 7
Aromatic rings 2 / 3
Heavy atoms 30
Fraction sp³ C 0.60
Formula C₁₅H₂₃N₆O₈P

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 218.2
  • −1 ≤ LogP ≤ 5 -1.33
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 446.4
  • LogP ≤ 5 -1.33
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 218.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)[C@H](N)C(=O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChI 
InChI=1S/C15H23N6O8P/c1-6(2)8(16)15(24)29-30(25,26)27-3-7-10(22)11(23)14(28-7)21-5-20-9-12(17)18-4-19-13(9)21/h4-8,10-11,14,22-23H,3,16H2,1-2H3,(H,25,26)(H2,17,18,19)/t7-,8+,10-,11-,14-/m1/s1
InChIKey 
KAVINRUMCQFLGF-NIXGFCADSA-N

Provenance

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

Method
LigQ nearest_k
Query
ACP
Homolog
O66659

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00005.

PDB 1

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)