Ligand profile

ZINC5615258

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00280 — iron-sulfur cluster carrier protein ApbC

Via homolog UniProt Q8U3I1 Formula C₁₂H₁₈N₅O₇P
Tanimoto 0.70
Mol. weight 375.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5615258
UniProt (similar protein)
Q8U3I1
Tanimoto
0.700
Target protein
HT085_RS00280

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 375.28 Da
LogP (Crippen) -0.55
H-bond donors 3
H-bond acceptors 12
TPSA 164.07 Ų
Rotatable bonds 6
Aromatic rings 2 / 3
Heavy atoms 25
Fraction sp³ C 0.58
Formula C₁₂H₁₈N₅O₇P

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 164.1
  • −1 ≤ LogP ≤ 5 -0.55
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 375.3
  • LogP ≤ 5 -0.55
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 164.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COP(=O)(OC)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C12H18N5O7P/c1-21-25(20,22-2)23-3-6-8(18)9(19)12(24-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,3H2,1-2H3,(H2,13,14,15)/t6-,8-,9+,12-/m1/s1
InChIKey 
ZTPHBOCLTPHZHP-QRKAXHLRSA-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
Q8U3I1

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_RS00280.

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)