Binder profile

ZINC61389312

Virtual-screening candidate from ZINC.

Bound to: PA3676 — resistance-nodulation-cell division (RND) efflux transporter

Via homolog UniProt P31224 C22H29N7O5

Tanimoto 1.00

Mol. weight 471.52 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC61389312
UniProt (similar protein): P31224
Tanimoto: 1.000
Target protein: PA3676

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 471.52 Da

LogP (Crippen) -0.79

H-bond donors 4

H-bond acceptors 11

TPSA 160.88 Å²

Rotatable bonds 8

Aromatic rings 3 / 4

Heavy atoms 34

Fraction sp³ C 0.45

Formula C22H29N7O5

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 Pass 1 violation

MW ≤ 500 Da 471.5
LogP ≤ 5 -0.79
H-bond donors ≤ 5 4
H-bond acceptors ≤ 10 11

Veber's rules Fail

Rotatable bonds ≤ 10 8
TPSA ≤ 140 Å² 160.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1

InChI

InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22-/m0/s1

InChIKey

RXWNCPJZOCPEPQ-SKPTUPRPSA-N

Provenance

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

Method: LigQ nearest_k
Query: PUY
Homolog: P31224

External resources

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

ZINC ZINC15 ZINC61389312 →
ZINC ZINC20 ZINC61389312 →
UniProt UniProt P31224 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC61389312”) →

Other binders for this protein

Quick navigation to other ligands bound to PA3676.

PDB 33

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

Ligand PDB entry

ChEMBL 53

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)