Protein profile

PA3361

fucose-binding lectin PA-IIL

Genome: NC_002516.2

Gene: PA3361 lecB Structure source: Experimental + AlphaFold UniProt Q9HYN5

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Amino acids 115

Annotations 3

Features 9

PDB binders 5

Druggability 0.737

Overview

Basic information about this protein and its source genome.

Accession: PA3361
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3361 lecB
Status: annotated
Amino acids: 115
Structure source: Experimental + AlphaFold

GO:0030246 Binding to a carbohydrate, which includes monosaccharides, oligosaccharides and polysaccharides as well as substances derived from monosaccharides by reduction of the carbonyl group (alditols), by oxidation of one or more hydroxy groups to afford the corresponding aldehydes, ketones, or carboxylic acids, or by replacement of one or more hydroxy group(s) by a hydrogen atom. Cyclitols are generally not regarded as carbohydrates. GO:0046872 Binding to a metal ion. GO:0044010 A process in which planktonically growing microorganisms of the same species grow at a liquid-air interface or on a solid substrate under the flow of a liquid and produce extracellular polymers that facilitate matrix formation, resulting in a change in the organisms' growth rate and gene transcription.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Unknown

Selected Druggability evidence

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.

FPocket 0.737

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

GO:0030246 Binding to a carbohydrate, which includes monosaccharides, oligosaccharides and polysaccharides as well as substances derived from monosaccharides by reduction of the carbonyl group (alditols), by oxidation of one or more hydroxy groups to afford the corresponding aldehydes, ketones, or carboxylic acids, or by replacement of one or more hydroxy group(s) by a hydrogen atom. Cyclitols are generally not regarded as carbohydrates.
GO:0046872 Binding to a metal ion.
GO:0044010 A process in which planktonically growing microorganisms of the same species grow at a liquid-air interface or on a solid substrate under the flow of a liquid and produce extracellular polymers that facilitate matrix formation, resulting in a change in the organisms' growth rate and gene transcription.

Sequence Features

Domain/signature hits from InterPro and related databases.

9 records

Show feature table

Start	End	DB	Term	Name
1	115	PIRSF	PIRSF029595	LecB
1	115	InterPro	IPR016927	Lectin, sugar-binding
2	115	FunFam	G3DSA:2.60.120.400:FF:000001	Fucose-binding lectin PA-IIL
3	115	SUPERFAMILY	SSF82026	Calcium-mediated lectin
3	115	InterPro	IPR036684	Calcium-mediated lectin superfamily
2	115	Gene3D	G3DSA:2.60.120.400	-
2	115	InterPro	IPR036684	Calcium-mediated lectin superfamily
7	114	Pfam	PF07472	Fucose-binding lectin II (PA-IIL)
7	114	InterPro	IPR010907	Calcium-mediated lectin

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

Loading 3D structure...

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Structural evidence

63 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 7PSY	X-ray	0.90 Å	A,B,C,D	100.0% 1-115	PDBe RCSB PDBj File	Viewing
PDB 4CE8	X-ray	0.90 Å	A,B,C,D	99.1% 2-115	PDBe RCSB PDBj File	Loaded
PDB 1UZV	X-ray	1.00 Å	A,B,C,D	99.1% 2-115	PDBe RCSB PDBj File	Loaded
PDB 1W8F	X-ray	1.05 Å	A,B,C,D	100.0% 1-115	PDBe RCSB PDBj File	Loaded
PDB 2JDH	X-ray	1.10 Å	A,B,C,D	100.0% 1-115	PDBe RCSB PDBj File	Loaded
PDB 2JDK	X-ray	1.10 Å	A,B,C,D	100.0% 1-115	PDBe RCSB PDBj File	Loaded
PDB 5NGQ	X-ray	1.17 Å	A,B,C,D	99.1% 2-115	PDBe RCSB PDBj File	Loaded
PDB 6Q8G	X-ray	1.19 Å	A,B,C,D	99.1% 2-115	PDBe RCSB PDBj File	Loaded
PDB 1OUS	X-ray	1.20 Å	A,B,C,D	99.1% 2-115	PDBe RCSB PDBj File	Loaded
PDB 1OXC	X-ray	1.20 Å	A,B,C,D	99.1% 2-115	PDBe RCSB PDBj File	Loaded
PDB 1GZT	X-ray	1.30 Å	A,B,C,D	100.0% 1-115	PDBe RCSB PDBj File	Loaded
PDB 2JDN	X-ray	1.30 Å	A,B,C,D	100.0% 1-115	PDBe RCSB PDBj File	Loaded
PDB 2JDP	X-ray	1.30 Å	A,B,C,D	100.0% 1-115	PDBe RCSB PDBj File	Loaded
PDB 2VUC	X-ray	1.30 Å	A,B,C,D	99.1% 2-115	PDBe RCSB PDBj File	Loaded
PDB 1OVP	X-ray	1.40 Å	A	99.1% 2-115	PDBe RCSB PDBj File	Loaded
PDB 3ZDV	X-ray	1.41 Å	A,B,C,D	100.0% 1-115	PDBe RCSB PDBj File	Loaded
PDB 1OUR	X-ray	1.42 Å	A	99.1% 2-115	PDBe RCSB PDBj File	Loaded
PDB 6S5S	X-ray	1.43 Å	A	100.0% 1-115	PDBe RCSB PDBj File	Loaded
PDB 6Q6W	X-ray	1.44 Å	A	99.1% 2-115	PDBe RCSB PDBj File	Loaded
PDB 6S5P	X-ray	1.46 Å	A,B,C,D	100.0% 1-115	PDBe RCSB PDBj File	Loaded
PDB 6Y0U	X-ray	1.49 Å	A,B,C,D	100.0% 1-115	PDBe RCSB PDBj File	Loaded
PDB 2JDU	X-ray	1.50 Å	A,B,C,D	100.0% 1-115	PDBe RCSB PDBj File	Loaded
PDB 2BP6	X-ray	1.50 Å	A,B,C,D	99.1% 2-115	PDBe RCSB PDBj File	Loaded
PDB 7NEF	X-ray	1.51 Å	A,B,C,D,E,F,G,H	100.0% 1-115	PDBe RCSB PDBj File	Loaded
PDB 6Q6X	X-ray	1.52 Å	A,B,C,D	99.1% 2-115	PDBe RCSB PDBj File	Loaded
PDB 5NEY	X-ray	1.55 Å	A,B,C,D	99.1% 2-115	PDBe RCSB PDBj File	Loaded
PDB 9G3K	X-ray	1.55 Å	A,B,C,D	99.1% 2-115	PDBe RCSB PDBj File	Loaded
PDB 5A3O	X-ray	1.60 Å	A,B,C,D	99.1% 2-115	PDBe RCSB PDBj File	Loaded
PDB 5NES	X-ray	1.61 Å	A,B,C,D	99.1% 2-115	PDBe RCSB PDBj File	Loaded
PDB 8ANR	X-ray	1.62 Å	A,B	99.1% 2-115	PDBe RCSB PDBj File	Loaded
PDB 6Q8D	X-ray	1.63 Å	A	99.1% 2-115	PDBe RCSB PDBj File	Loaded
PDB 2JDM	X-ray	1.70 Å	A,B,C,D	100.0% 1-115	PDBe RCSB PDBj File	Loaded
PDB 2JDY	X-ray	1.70 Å	A,B,C,D	100.0% 1-115	PDBe RCSB PDBj File	Loaded
PDB 2VUD	X-ray	1.70 Å	A,B,C,D	99.1% 2-115	PDBe RCSB PDBj File	Loaded
PDB 6Q8H	X-ray	1.71 Å	A	99.1% 2-115	PDBe RCSB PDBj File	Loaded
PDB 1W8H	X-ray	1.75 Å	A,B,C,D	100.0% 1-115	PDBe RCSB PDBj File	Loaded
PDB 1OVS	X-ray	1.75 Å	A,B,C,D	99.1% 2-115	PDBe RCSB PDBj File	Loaded
PDB 2BOJ	X-ray	1.80 Å	A,B,C,D	99.1% 2-115	PDBe RCSB PDBj File	Loaded
PDB 3DCQ	X-ray	1.80 Å	A,B,C,D	99.1% 2-115	PDBe RCSB PDBj File	Loaded
PDB 6R35	X-ray	1.80 Å	A,B,C,D	99.1% 2-115	PDBe RCSB PDBj File	Loaded
PDB 6S7G	X-ray	1.84 Å	A,B,C,D	99.1% 2-115	PDBe RCSB PDBj File	Loaded
PDB 5I8X	X-ray	1.89 Å	A,B,C,D	99.1% 2-115	PDBe RCSB PDBj File	Loaded
PDB 6Y0V	X-ray	1.98 Å	A,B,C,D	99.1% 2-115	PDBe RCSB PDBj File	Loaded
PDB 6Q85	X-ray	1.99 Å	A,B,C,D	99.1% 2-115	PDBe RCSB PDBj File	Loaded
PDB 1OUX	X-ray	2.00 Å	A,B,C,D	99.1% 2-115	PDBe RCSB PDBj File	Loaded
PDB 6Q77	X-ray	2.00 Å	A	99.1% 2-115	PDBe RCSB PDBj File	Loaded
PDB 6Q79	X-ray	2.01 Å	A,B,C,D	99.1% 2-115	PDBe RCSB PDBj File	Loaded
PDB 6Q86	X-ray	2.01 Å	A,B	99.1% 2-115	PDBe RCSB PDBj File	Loaded
PDB 7NEW	X-ray	2.02 Å	A,B,C,D	100.0% 1-115	PDBe RCSB PDBj File	Loaded
PDB 6Y0W	X-ray	2.06 Å	A,B	100.0% 1-115	PDBe RCSB PDBj File	Loaded
PDB 6S5R	X-ray	2.08 Å	A,B,C,D	100.0% 1-115	PDBe RCSB PDBj File	Loaded
PDB 5D2A	X-ray	2.13 Å	A,B	99.1% 2-115	PDBe RCSB PDBj File	Loaded
PDB 5I8M	X-ray	2.13 Å	A,B,C,D	99.1% 2-115	PDBe RCSB PDBj File	Loaded
PDB 6Q87	X-ray	2.54 Å	A	99.1% 2-115	PDBe RCSB PDBj File	Loaded
PDB 5HCH	X-ray	2.90 Å	A	99.1% 2-115	PDBe RCSB PDBj File	Loaded
PDB 8AOO	X-ray	1.18 Å	A,B,C,D	99.1% 2-115	PDBe RCSB PDBj File	Metadata only
PDB 5NF0	X-ray	1.27 Å	A,B,C,D	99.1% 2-115	PDBe RCSB PDBj File	Metadata only
PDB 8AN9	X-ray	1.27 Å	A,B,C,D	99.1% 2-115	PDBe RCSB PDBj File	Metadata only
PDB 8ANO	X-ray	1.29 Å	A,B,C,D	99.1% 2-115	PDBe RCSB PDBj File	Metadata only
PDB 8AIJ	X-ray	1.50 Å	AAA,BBB,CCC,DDD	99.1% 2-115	PDBe RCSB PDBj File	Metadata only
PDB 8AIY	X-ray	1.55 Å	AAA,BBB,CCC,DDD	99.1% 2-115	PDBe RCSB PDBj File	Metadata only
PDB 9G3L	X-ray	1.74 Å	A,B,C,D	99.1% 2-115	PDBe RCSB PDBj File	Metadata only
PDB 9G3S	X-ray	1.85 Å	A,B,C,D,E,F,G,H	99.1% 2-115	PDBe RCSB PDBj File	Metadata only
AlphaFold PA3361	AlphaFold	—	—	full sequence	—	Loaded

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
1				0.737

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				4.17	0.169

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
1				0.927
2				0.202

Ligand evidence

Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.

105 records

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, use Open crystal to inspect it in the structure viewer.

Ligand	Source crystal	MW · LogP · TPSA	Lipinski	PAINS	SMILES
2G0	3DCQ 1.80 Å Open crystal	543.7 Da LogP -2.13 TPSA 217.5	2 viol.	✓ Clean	`C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)CC(=O)N[C@@…`
8VH	5NES 1.61 Å Open crystal	106.2 Da LogP 2.30 TPSA 0.0	✓ Ro5	✓ Clean	`Cc1cccc(c1)C`
DCY	5NES 1.61 Å Open crystal	121.2 Da LogP -0.67 TPSA 63.3	✓ Ro5	✓ Clean	`C([C@H](C(=O)O)N)S`
PHB	5D2A 2.13 Å Open crystal	138.1 Da LogP 1.09 TPSA 57.5	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)O)O`
ZDC	5D2A 2.13 Å Open crystal	206.2 Da LogP -1.67 TPSA 107.2	✓ Ro5	✓ Clean	`C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)CC(=O)O)O)O…`

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

No PDB ligands found through similar proteins.

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL5176327	7.07	343.4 Da LogP 0.91 TPSA 99.0	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](NC(=O)c2cccc(-c3ccccc3)c2)[C@@H]…`
CHEMBL5188892	7.06	267.3 Da LogP -0.76 TPSA 99.0	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](NC(=O)c2ccccc2)[C@@H](O)[C@H](O)…`
CHEMBL5177736	7.04	317.3 Da LogP 0.40 TPSA 99.0	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](NC(=O)c2ccc3ccccc3c2)[C@@H](O)[C…`
CHEMBL5205246	6.96	281.3 Da LogP -0.45 TPSA 99.0	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)N[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)…`
CHEMBL5192823	6.92	281.3 Da LogP -0.45 TPSA 99.0	✓ Ro5	✓ Clean	`Cc1cccc(C(=O)N[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O…`
CHEMBL5195342	6.91	273.3 Da LogP -0.69 TPSA 99.0	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](NC(=O)c2cccs2)[C@@H](O)[C@H](O)[…`
CHEMBL5189845	6.89	301.7 Da LogP -0.10 TPSA 99.0	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](NC(=O)c2ccc(Cl)cc2)[C@@H](O)[C@H…`
CHEMBL5208230	6.86	297.3 Da LogP -0.75 TPSA 108.3	✓ Ro5	✓ Clean	`COc1ccc(C(=O)N[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O…`
CHEMBL3218456	6.85	3535.4 Da LogP -5.91 TPSA 1229.0	3 viol.	✓ Clean	`CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[…`
CHEMBL4550640	6.85	423.5 Da LogP 0.30 TPSA 116.1	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(C#Cc3ccccc3)s2)…`
CHEMBL5081045	6.82	2447.6 Da LogP 3.21 TPSA 743.9	2 viol.	Alert	`CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OCCOCCn2cc(COC…`
CHEMBL5190739	6.81	233.3 Da LogP -1.41 TPSA 99.0	✓ Ro5	✓ Clean	`CC(C)C(=O)N[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C…`
CHEMBL4461208	6.70	337.4 Da LogP -0.80 TPSA 116.1	✓ Ro5	✓ Clean	`Cc1ccsc1S(=O)(=O)NC[C@H]1O[C@@H](C)[C@@H](O)[C@…`
CHEMBL5181696	6.69	312.3 Da LogP -0.85 TPSA 142.2	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](NC(=O)c2ccc([N+](=O)[O-])cc2)[C@…`
CHEMBL5204670	6.68	335.3 Da LogP 0.26 TPSA 99.0	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](NC(=O)c2ccc(C(F)(F)F)cc2)[C@@H](…`
CHEMBL4515649	6.60	2631.1 Da LogP 7.45 TPSA 761.4	4 viol.	✓ Clean	`C[C@@H]1O[C@@H](OCc2cn(CCCCCC(=O)N(O)Cc3cn(CCCO…`
CHEMBL4451868	6.57	437.5 Da LogP 0.60 TPSA 116.1	✓ Ro5	✓ Clean	`Cc1ccccc1C#Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](C)[C…`
CHEMBL5199451	6.57	257.2 Da LogP -1.16 TPSA 112.2	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](NC(=O)c2ccco2)[C@@H](O)[C@H](O)[…`
MFU	6.57	178.2 Da LogP -1.54 TPSA 79.2	✓ Ro5	✓ Clean	`C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC)O)O)O`
CHEMBL4439075	6.55	453.5 Da LogP 0.30 TPSA 125.3	✓ Ro5	✓ Clean	`COc1ccc(C#Cc2ccc(S(=O)(=O)NC[C@H]3O[C@@H](C)[C@…`
CHEMBL4473234	6.55	463.6 Da LogP 1.17 TPSA 116.1	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(C#Cc3ccc(C4CC4)…`
CHEMBL4441817	6.54	323.4 Da LogP -1.10 TPSA 116.1	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](CNS(=O)(=O)c2cccs2)[C@@H](O)[C@H…`
CHEMBL4451796	6.52	437.5 Da LogP 0.60 TPSA 116.1	✓ Ro5	✓ Clean	`Cc1cccc(C#Cc2ccc(S(=O)(=O)NC[C@H]3O[C@@H](C)[C@…`
CHEMBL4574479	6.52	351.4 Da LogP -0.49 TPSA 116.1	✓ Ro5	✓ Clean	`Cc1cc(S(=O)(=O)NC[C@H]2O[C@@H](C)[C@@H](O)[C@@H…`
CHEMBL5188341	6.52	293.3 Da LogP -0.36 TPSA 99.0	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](NC(=O)/C=C/c2ccccc2)[C@@H](O)[C@…`
CHEMBL4453855	6.51	359.4 Da LogP -0.24 TPSA 116.1	✓ Ro5	✓ Clean	`Cc1cc(C)c(S(=O)(=O)NC[C@H]2O[C@@H](C)[C@@H](O)[…`
CHEMBL4461092	6.51	405.5 Da LogP -0.98 TPSA 136.3	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(C#CC(C)(C)O)s2)…`
CHEMBL4551638	6.50	337.4 Da LogP -0.80 TPSA 116.1	✓ Ro5	✓ Clean	`Cc1csc(S(=O)(=O)NC[C@H]2O[C@@H](C)[C@@H](O)[C@@…`
CHEMBL4462845	6.48	335.4 Da LogP -0.96 TPSA 129.2	✓ Ro5	✓ Clean	`Cc1cc(S(=O)(=O)NC[C@H]2O[C@@H](C)[C@@H](O)[C@@H…`
CHEMBL4526041	6.46	437.5 Da LogP 0.60 TPSA 116.1	✓ Ro5	✓ Clean	`Cc1ccc(C#Cc2ccc(S(=O)(=O)NC[C@H]3O[C@@H](C)[C@@…`
CHEMBL4434928	6.42	322.3 Da LogP -1.87 TPSA 142.1	✓ Ro5	✓ Clean	`Cc1oncc1S(=O)(=O)NC[C@H]1O[C@@H](C)[C@@H](O)[C@…`
CHEMBL4442247	6.42	351.4 Da LogP -0.54 TPSA 116.1	✓ Ro5	✓ Clean	`CCc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](C)[C@@H](O)[C@…`
CHEMBL4560431	6.40	451.6 Da LogP 0.88 TPSA 116.1	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(C#CCCc3ccccc3)s…`
CHEMBL4451328	6.36	425.5 Da LogP 1.07 TPSA 116.1	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(/C=C\c3ccccc3)s…`
CHEMBL4442822	6.34	307.3 Da LogP -1.57 TPSA 129.2	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](CNS(=O)(=O)c2ccco2)[C@@H](O)[C@H…`
CHEMBL4457951	6.34	389.3 Da LogP -0.24 TPSA 129.2	✓ Ro5	✓ Clean	`Cc1cc(S(=O)(=O)NC[C@H]2O[C@@H](C)[C@@H](O)[C@@H…`
CHEMBL5083990	6.32	4259.1 Da LogP -24.39 TPSA 1698.6	3 viol.	Alert	`C[C@@H]1O[C@@H](OCCOCCn2cc(COCC(COCc3cn(CCOCCO[…`
CHEMBL4515315	6.30	464.5 Da LogP 0.43 TPSA 148.2	✓ Ro5	✓ Clean	`C[C@@H]1O[C@@H](OCc2cn(CCCCCC(=O)NOCc3ccccc3)nn…`
CHEMBL4466447	6.25	337.4 Da LogP -0.80 TPSA 116.1	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](C)[C@@H](O)[C@@…`
CHEMBL4459505	6.24	402.3 Da LogP -0.34 TPSA 116.1	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(Br)s2)[C@@H](O)…`
CHEMBL4593306	6.23	323.4 Da LogP -1.10 TPSA 116.1	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](CNS(=O)(=O)c2ccsc2)[C@@H](O)[C@H…`
CHEMBL4554703	6.18	2695.1 Da LogP 3.34 TPSA 842.3	3 viol.	✓ Clean	`CC(C)(C)c1cc2c(OCCCn3cc(CN(O)C(=O)CCCCCn4cc(CO[…`
CHEMBL4468528	6.17	335.4 Da LogP -2.12 TPSA 133.9	✓ Ro5	✓ Clean	`Cc1nn(C)cc1S(=O)(=O)NC[C@H]1O[C@@H](C)[C@@H](O)…`
CHEMBL4585771	6.14	321.4 Da LogP -2.43 TPSA 133.9	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](CNS(=O)(=O)c2ccn(C)n2)[C@@H](O)[…`
CHEMBL5186734	6.12	987.1 Da LogP -1.01 TPSA 324.1	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)c1ccc(S(…`
CHEMBL5195008	6.09	1001.1 Da LogP -0.77 TPSA 324.1	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)c1ccc(S(…`
CHEMBL5192201	6.04	205.2 Da LogP -2.05 TPSA 99.0	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]…`
CHEMBL6067643	6.04	164.2 Da LogP -2.35 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O`
CHEMBL4584039	6.02	321.4 Da LogP -2.43 TPSA 133.9	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](CNS(=O)(=O)c2cnn(C)c2)[C@@H](O)[…`
CHEMBL5174651	6.00	987.1 Da LogP -1.06 TPSA 315.3	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)c1ccc(S(…`

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL hits found through similar proteins.

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC389804	0.842	214.2 Da LogP 2.76 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(O)cc2)cc1`
ZINC33246180	0.727	242.2 Da LogP 3.51 TPSA 82.2	✓ Ro5	Alert	`O=C(O)c1ccc(N=Nc2ccc(O)cc2)cc1`
ZINC3896282	0.727	242.2 Da LogP 3.51 TPSA 82.2	✓ Ro5	Alert	`O=C(O)c1ccc(/N=N/c2ccc(O)cc2)cc1`
ZINC392302	0.727	230.2 Da LogP 2.88 TPSA 66.8	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Oc2ccc(O)cc2)cc1`
ZINC169816298	0.706	483.2 Da LogP 4.30 TPSA 0.0	✓ Ro5	✓ Clean	`Cc1cccc([Sn](c2cccc(C)c2)(c2cccc(C)c2)c2cccc(C)…`
ZINC289893	0.696	278.3 Da LogP 1.92 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc(S(=O)(=O)c2ccc(O)cc2)cc1`
ZINC114185151	0.667	298.2 Da LogP 2.15 TPSA 108.7	✓ Ro5	Alert	`O=C(O)c1ccc(C(=O)C(=O)c2ccc(C(=O)O)cc2)cc1`
ZINC2924369	0.667	242.2 Da LogP 2.16 TPSA 74.6	✓ Ro5	Alert	`O=C(C(=O)c1ccc(O)cc1)c1ccc(O)cc1`
ZINC101135571	0.654	208.2 Da LogP -2.74 TPSA 127.5	✓ Ro5	✓ Clean	`O=C(O)C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O`
ZINC257345584	0.654	208.2 Da LogP -2.74 TPSA 127.5	✓ Ro5	✓ Clean	`O=C(O)C[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O`
ZINC257345585	0.654	208.2 Da LogP -2.74 TPSA 127.5	✓ Ro5	✓ Clean	`O=C(O)C[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O`
ZINC257345586	0.654	208.2 Da LogP -2.74 TPSA 127.5	✓ Ro5	✓ Clean	`O=C(O)C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O`
ZINC3156317	0.640	258.2 Da LogP 2.31 TPSA 83.8	✓ Ro5	✓ Clean	`O=C(O)c1ccc(OC(=O)c2ccc(O)cc2)cc1`
ZINC4903179	0.640	257.2 Da LogP 2.34 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(NC(=O)c2ccc(O)cc2)cc1`
ZINC134079	0.632	242.2 Da LogP 2.75 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(C(=O)O)cc2)cc1`
ZINC1640789	0.632	374.3 Da LogP 3.55 TPSA 108.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccc(C(=O)c3ccc(C(=O)O)cc3)cc…`
ZINC2146859	0.632	270.2 Da LogP 2.31 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccc(C(=O)O)cc2)cc1`
ZINC28449	0.632	214.2 Da LogP 2.33 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(c1ccc(O)cc1)c1ccc(O)cc1`
ZINC3147211	0.632	318.3 Da LogP 4.42 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1`
ZINC332365	0.632	318.3 Da LogP 3.56 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(c1ccc(O)cc1)c1ccc(C(=O)c2ccc(O)cc2)cc1`
ZINC1705144	0.619	226.2 Da LogP 2.46 TPSA 54.4	✓ Ro5	Alert	`O=C(C(=O)c1ccc(O)cc1)c1ccccc1`
ZINC1672847	0.611	218.0 Da LogP 2.60 TPSA 0.0	✓ Ro5	✓ Clean	`Cc1cccc(I)c1`
ZINC584904325	0.600	273.7 Da LogP 0.58 TPSA 82.0	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](Nc2ccc(Cl)cc2)[C@H](O)[C@@H](O)[…`
ZINC584904326	0.600	273.7 Da LogP 0.58 TPSA 82.0	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](Nc2ccc(Cl)cc2)[C@H](O)[C@@H](O)[…`
ZINC584904327	0.600	273.7 Da LogP 0.58 TPSA 82.0	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](Nc2ccc(Cl)cc2)[C@H](O)[C@H](O)[C…`
ZINC584904328	0.600	273.7 Da LogP 0.58 TPSA 82.0	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](Nc2ccc(Cl)cc2)[C@H](O)[C@H](O)[C…`
ZINC6338454	0.593	268.3 Da LogP 2.99 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1`
ZINC65340137	0.583	258.2 Da LogP 2.46 TPSA 94.8	✓ Ro5	✓ Clean	`O=C(O)c1cc(C(=O)O)cc(-c2ccc(O)cc2)c1`
ZINC30729328	0.581	205.2 Da LogP -2.05 TPSA 99.0	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1[C@H](O)O[C@H](C)[C@H](O)[C@@H]1O`
ZINC6488791	0.581	205.2 Da LogP -2.05 TPSA 99.0	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1[C@@H](O)O[C@H](C)[C@H](O)[C@@H]1O`
ZINC100019738	0.579	210.3 Da LogP 4.72 TPSA 24.7	✓ Ro5	Alert	`Cc1cccc(/N=N\c2cccc(C)c2)c1`
ZINC18031710	0.579	210.3 Da LogP 4.72 TPSA 24.7	✓ Ro5	Alert	`Cc1cccc(/N=N/c2cccc(C)c2)c1`
ZINC255003958	0.579	210.3 Da LogP 4.72 TPSA 24.7	✓ Ro5	Alert	`Cc1cccc(N=Nc2cccc(C)c2)c1`
ZINC66377933	0.579	206.3 Da LogP 3.70 TPSA 0.0	✓ Ro5	✓ Clean	`Cc1cccc(C#Cc2cccc(C)c2)c1`
ZINC5373096	0.578	265.3 Da LogP 0.93 TPSA 67.8	✓ Ro5	✓ Clean	`CO[C@H]1C[C@@H](NC(=O)c2ccccc2)[C@@H](O)[C@@H](…`
ZINC5373098	0.578	265.3 Da LogP 0.93 TPSA 67.8	✓ Ro5	✓ Clean	`CO[C@H]1C[C@@H](NC(=O)c2ccccc2)[C@@H](O)[C@H](C…`
ZINC5373100	0.578	265.3 Da LogP 0.93 TPSA 67.8	✓ Ro5	✓ Clean	`CO[C@H]1C[C@@H](NC(=O)c2ccccc2)[C@H](O)[C@@H](C…`
ZINC5373103	0.578	265.3 Da LogP 0.93 TPSA 67.8	✓ Ro5	✓ Clean	`CO[C@H]1C[C@@H](NC(=O)c2ccccc2)[C@H](O)[C@H](C)…`
ZINC48010229	0.574	215.3 Da LogP 0.11 TPSA 64.0	✓ Ro5	✓ Clean	`Cn1cc(S(=O)(=O)NCC2CC2)cn1`
ZINC167246	0.571	248.0 Da LogP 1.99 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(I)cc1`
ZINC3269660	0.571	254.2 Da LogP 2.45 TPSA 71.4	✓ Ro5	Alert	`O=C(O)c1ccc(C(=O)C(=O)c2ccccc2)cc1`
ZINC34573580	0.571	496.5 Da LogP 4.86 TPSA 149.2	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(c2ccc(C(=O)O)cc2)(c2ccc(C(=O)O)cc…`
ZINC388063	0.571	201.0 Da LogP 2.15 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Br)cc1`
ZINC4721250	0.571	206.2 Da LogP -1.62 TPSA 96.2	✓ Ro5	✓ Clean	`CC(=O)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O`
ZINC4721252	0.571	206.2 Da LogP -1.62 TPSA 96.2	✓ Ro5	✓ Clean	`CC(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@H](O)[C@@H]1O`
ZINC4721253	0.571	206.2 Da LogP -1.62 TPSA 96.2	✓ Ro5	✓ Clean	`CC(=O)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O`
ZINC4721254	0.571	206.2 Da LogP -1.62 TPSA 96.2	✓ Ro5	✓ Clean	`CC(=O)O[C@@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]…`
ZINC239439095	0.560	298.3 Da LogP 0.14 TPSA 125.1	✓ Ro5	✓ Clean	`Cc1ccc([N+](=O)[O-])cc1N[C@@H]1O[C@H](C)[C@H](O…`
ZINC245380175	0.560	298.3 Da LogP 0.14 TPSA 125.1	✓ Ro5	✓ Clean	`Cc1cc([N+](=O)[O-])ccc1N[C@@H]1O[C@H](C)[C@H](O…`
ZINC245380177	0.560	298.3 Da LogP 0.14 TPSA 125.1	✓ Ro5	✓ Clean	`Cc1cc([N+](=O)[O-])ccc1N[C@@H]1O[C@H](C)[C@H](O…`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.