Binder profile

ZINC8215878

Virtual-screening candidate from ZINC.

Bound to: PA1155 — ribonucleotide-diphosphate reductase subunit beta

Via homolog UniProt P69924 C10H15N5O10P2

Tanimoto 0.98

Mol. weight 427.20 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC8215878
UniProt (similar protein): P69924
Tanimoto: 0.982
Target protein: PA1155

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 427.20 Da

LogP (Crippen) -1.42

H-bond donors 6

H-bond acceptors 11

TPSA 232.34 Å²

Rotatable bonds 6

Aromatic rings 2 / 3

Heavy atoms 27

Fraction sp³ C 0.50

Formula C10H15N5O10P2

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 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

Lipinski's Rule of Five Fail 2 violations

MW ≤ 500 Da 427.2
LogP ≤ 5 -1.42
H-bond donors ≤ 5 6
H-bond acceptors ≤ 10 11

Veber's rules Fail

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 232.3

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1

InChI

InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1

InChIKey

CIKGWCTVFSRMJU-KVQBGUIXSA-N

Provenance

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

Method: LigQ nearest_k
Query: DGT
Homolog: P69924

External resources

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

ZINC ZINC15 ZINC8215878 →
ZINC ZINC20 ZINC8215878 →
UniProt UniProt P69924 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC8215878”) →

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)