Binder profile

ZINC142512519

Virtual-screening candidate from ZINC.

Bound to: PA1155 — ribonucleotide-diphosphate reductase subunit beta

Via homolog UniProt P69924 C10H17N2O13P3S
Tanimoto 0.82
Mol. weight 498.24 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC142512519
UniProt (similar protein)
P69924
Tanimoto
0.818
Target protein
PA1155

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 498.24 Da
LogP (Crippen) 0.21
H-bond donors 6
H-bond acceptors 11
TPSA 227.07 Ų
Rotatable bonds 8
Aromatic rings 1 / 2
Heavy atoms 29
Fraction sp³ C 0.60
Formula C10H17N2O13P3S

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 Fail 2 violations
  • MW ≤ 500 Da 498.2
  • LogP ≤ 5 0.21
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 227.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=S)[nH]c1=O
InChI 
InChI=1S/C10H17N2O13P3S/c1-5-3-12(10(29)11-9(5)14)8-2-6(13)7(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h3,6-8,13H,2,4H2,1H3,(H,18,19)(H,20,21)(H,11,14,29)(H2,15,16,17)/t6-,7-,8-/m0/s1
InChIKey 
RPGRVLDVCSQZTK-FXQIFTODSA-N

Provenance

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

Method
LigQ nearest_k
Query
TTP
Homolog
P69924

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA1155.

PDB 8

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

Ligand PDB entry

ChEMBL 4

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)