Binder profile

JSG

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: PA3827 — hypothetical protein

Via homolog PDB 6s8h UniProt A0A0H2V3J7 C131H240N2O63P4

Mol. weight 2975.21 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: JSG
PDB: 6s8h
UniProt (similar protein): A0A0H2V3J7
Target protein: PA3827

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 2975.21 Da

LogP (Crippen) 7.73

H-bond donors 32

H-bond acceptors 53

TPSA 1029.63 Å²

Rotatable bonds 110

Aromatic rings 0 / 7

Heavy atoms 200

Fraction sp³ C 0.94

Formula C131H240N2O63P4

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 4 violations

MW ≤ 500 Da 2975.2
LogP ≤ 5 7.73
H-bond donors ≤ 5 32
H-bond acceptors ≤ 10 53

Veber's rules Fail

Rotatable bonds ≤ 10 110
TPSA ≤ 140 Å² 1029.6

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)(O)O)O)O)O)O[C@@]6(C[C@H]([C@H]([C@H](O6)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC

InChI

InChI=1S/C131H240N2O63P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(149)180-85(66-60-54-48-42-35-29-23-17-11-5)72-100(151)184-119-102(133-96(147)71-84(65-59-53-47-41-34-28-22-16-10-4)179-97(148)67-61-55-49-43-36-30-24-18-12-6)123(177-80-93-104(153)118(183-99(150)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(124(181-93)196-200(173,174)175)132-95(146)69-82(138)63-57-51-45-39-32-26-20-14-8-2)182-94(117(119)193-197(164,165)166)81-178-130(128(160)161)74-92(190-131(129(162)163)73-86(140)103(152)112(191-131)88(142)76-135)116(115(192-130)90(144)78-137)188-127-110(159)120(122(195-199(170,171)172)113(186-127)89(143)77-136)189-126-109(158)107(156)121(194-198(167,168)169)114(187-126)91(145)79-176-125-108(157)105(154)106(155)111(185-125)87(141)75-134/h82-94,101-127,134-145,152-159H,7-81H2,1-6H3,(H,132,146)(H,133,147)(H,160,161)(H,162,163)(H2,164,165,166)(H2,167,168,169)(H2,170,171,172)(H2,173,174,175)/t82-,83-,84-,85-,86-,87+,88-,89+,90-,91+,92-,93-,94-,101-,102-,103-,104-,105+,106+,107-,108+,109+,110+,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121+,122-,123-,124-,125+,126-,127-,130-,131-/m1/s1

InChIKey

MVYTXVAKEAWEGM-SMTLFHDCSA-N

Provenance

Annotation context from LigQ_2 search.

Method: LigQ nearest_k
Source: PDB
Binding sites: PF03739

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA3827.

PDB 10

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)