Binder profile

ZINC4095501

Virtual-screening candidate from ZINC.

Bound to: PA1455 — flagellar biosynthesis sigma factor FliA

Via homolog UniProt A0A023X3C8 C10H12N5O7P
Tanimoto 1.00
Mol. weight 345.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4095501
UniProt (similar protein)
A0A023X3C8
Tanimoto
1.000
Target protein
PA1455

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 345.21 Da
LogP (Crippen) -1.52
H-bond donors 4
H-bond acceptors 10
TPSA 174.81 Ų
Rotatable bonds 1
Aromatic rings 2 / 4
Heavy atoms 23
Fraction sp³ C 0.50
Formula C10H12N5O7P

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.

Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 345.2
  • LogP ≤ 5 -1.52
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 174.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1
InChI 
InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1
InChIKey 
ZOOGRGPOEVQQDX-UUOKFMHZSA-N

Provenance

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

Method
LigQ nearest_k
Query
C2E
Homolog
A0A023X3C8

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA1455.

PDB 12

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)