Protein profile

PA5552

bifunctional glucosamine-1-phosphate acetyltransferase/N-acetylglucosamine-1-phosphate uridyltransferase

Genome: NC_002516.2

Gene: glmU PA5552 Structure source: AlphaFold UniProt Q9HT22

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Amino acids 454

Annotations 12

Features 21

PDB binders 11

Druggability 0.527

Overview

Basic information about this protein and its source genome.

Accession: PA5552
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: glmU PA5552
Status: annotated
Amino acids: 454
Structure source: AlphaFold

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. GO:0019134 Catalysis of the reaction: alpha-D-glucosamine 1-phosphate + acetyl-CoA = N-acetyl-alpha-D-glucosamine 1-phosphate + CoA + H+. GO:0000287 Binding to a magnesium (Mg) ion. GO:0003977 Catalysis of the reaction: N-acetyl-alpha-D-glucosamine 1-phosphate + UTP = diphosphate + UDP-N-acetyl-alpha-D-glucosamine. GO:0000902 The developmental process in which the size or shape of a cell is generated and organized.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 24.734
Human E-value: 1.39e-08
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: Cytoplasmic

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 0.527

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

12 GO

Gene Ontology (GO)

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0019134 Catalysis of the reaction: alpha-D-glucosamine 1-phosphate + acetyl-CoA = N-acetyl-alpha-D-glucosamine 1-phosphate + CoA + H+.
GO:0000287 Binding to a magnesium (Mg) ion.
GO:0003977 Catalysis of the reaction: N-acetyl-alpha-D-glucosamine 1-phosphate + UTP = diphosphate + UDP-N-acetyl-alpha-D-glucosamine.
GO:0000902 The developmental process in which the size or shape of a cell is generated and organized.
GO:0071555 A process that results in the assembly, arrangement of constituent parts, or disassembly of the cell wall, the rigid or semi-rigid envelope lying outside the cell membrane of plant, fungal and most prokaryotic cells, maintaining their shape and protecting them from osmotic lysis.
GO:0009245 The chemical reactions and pathways resulting in the formation of lipid A, the glycolipid group of bacterial lipopolysaccharides, consisting of four to six fatty acyl chains linked to two glucosamine residues. Further modifications of the backbone are common.
GO:0009252 The chemical reactions and pathways resulting in the formation of peptidoglycans, any of a class of glycoconjugates found in bacterial cell walls and consisting of long glycan strands of alternating residues of beta-(1,4) linked N-acetylglucosamine and N-acetylmuramic acid, cross-linked by short peptides.
GO:0008360 Any process that modulates the surface configuration of a cell.
GO:0006048 The chemical reactions and pathways resulting in the formation of UDP-N-acetylglucosamine, a substance composed of N-acetylglucosamine, a common structural unit of oligosaccharides, in glycosidic linkage with uridine diphosphate.
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.

Sequence Features

Domain/signature hits from InterPro and related databases.

21 records

Show feature table

Start	End	DB	Term	Name
2	449	Hamap	MF_01631	Bifunctional protein GlmU [glmU].
2	449	InterPro	IPR005882	Bifunctional UDP-N-acetylglucosamine pyrophosphorylase/glucosamine-1-phosphate N-acetyltransferase
1	249	SUPERFAMILY	SSF53448	Nucleotide-diphospho-sugar transferases
1	249	InterPro	IPR029044	Nucleotide-diphospho-sugar transferases
1	420	PANTHER	PTHR43584	NUCLEOTIDYL TRANSFERASE
252	439	SUPERFAMILY	SSF51161	Trimeric LpxA-like enzymes
252	439	InterPro	IPR011004	Trimeric LpxA-like superfamily
5	228	CDD	cd02540	GT2_GlmU_N_bac
225	453	Gene3D	G3DSA:2.160.10.10	Hexapeptide repeat proteins
4	451	NCBIfam	TIGR01173	UDP-N-acetylglucosamine diphosphorylase/glucosamine-1-phosphate N-acetyltransferase
4	451	InterPro	IPR005882	Bifunctional UDP-N-acetylglucosamine pyrophosphorylase/glucosamine-1-phosphate N-acetyltransferase
6	121	Pfam	PF12804	MobA-like NTP transferase domain
6	121	InterPro	IPR025877	MobA-like NTP transferase
248	440	CDD	cd03353	LbH_GlmU_C
248	440	InterPro	IPR038009	GlmU, C-terminal LbH domain
1	224	Gene3D	G3DSA:3.90.550.10	Spore Coat Polysaccharide Biosynthesis Protein SpsA; Chain A
1	224	InterPro	IPR029044	Nucleotide-diphospho-sugar transferases
394	425	Pfam	PF14602	Hexapeptide repeat of succinyl-transferase
394	425	InterPro	IPR001451	Hexapeptide repeat
264	296	Pfam	PF00132	Bacterial transferase hexapeptide (six repeats)
264	296	InterPro	IPR001451	Hexapeptide repeat

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

0 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA5552	AlphaFold	—	—	full sequence	—	Viewing

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
6				0.527
1				0.456
2				0.221

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.

96 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.

No PDB structure with a co-crystallized ligand found for this exact protein.

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.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
0N5	4E1K	P43889	386.4 Da LogP 4.34 TPSA 96.4	✓ Ro5	✓ Clean	`COc1cc2c(cc1O)ncnc2Nc3ccc(cc3)NC(=O)c4ccccc4`
1S8	4KNR	P43889	476.5 Da LogP 5.93 TPSA 96.4	1 viol.	✓ Clean	`COc1cc2c(cc1O)nc(nc2Nc3ccc(cc3)NC(=O)c4ccccc4)C…`
1S9	4KNX	P43889	444.4 Da LogP 4.10 TPSA 122.7	✓ Ro5	✓ Clean	`COc1cc2c(cc1OCC(=O)O)ncnc2Nc3ccc(cc3)NC(=O)c4cc…`
1SE	4KPX	P43889	378.3 Da LogP 3.20 TPSA 134.5	✓ Ro5	✓ Clean	`c1ccnc(c1)C(=O)Nc2ccc(cc2)NC(=O)c3ccc(c(c3)[N+]…`
1SF	4KPZ	P43889	235.2 Da LogP 1.04 TPSA 92.6	✓ Ro5	✓ Clean	`c1cc(cc(c1)[N+](=O)[O-])N2CCC(=O)NC2=O`
1SG	4KQL	P43889	457.4 Da LogP 2.64 TPSA 146.0	✓ Ro5	✓ Clean	`COc1cc(cc(c1)C(=O)Nc2ccc(cc2)NC(=O)c3ccccn3)C4=…`
LZR	2W0V	P43889	446.5 Da LogP 2.63 TPSA 89.4	✓ Ro5	✓ Clean	`COc1cc2c(cc1OCC3C=C3)C(=O)NC(=N2)N4CCC5=C(C4)C=…`
LZS	2W0W	P43889	595.6 Da LogP 4.11 TPSA 115.7	1 viol.	✓ Clean	`CC(C)CN1C=CC2=C(C1=O)CCN(C2)c3nc4cc(c(cc4c(n3)N…`
P21	2VD4	P43889	415.0 Da LogP 4.53 TPSA 32.8	✓ Ro5	✓ Clean	`COCCCN([C@H]1CCC[N@](C1)CCc2ccccc2)C(=O)c3ccc(c…`
R82	4AA7	P0ACC7	390.5 Da LogP 2.80 TPSA 84.9	✓ Ro5	✓ Clean	`C[C@@H]1Cc2ccccc2N1S(=O)(=O)c3cc(c(cc3OC)OC)NC(…`
UD1	1FWY	P0ACC7	607.4 Da LogP -4.65 TPSA 305.9	3 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[P@@]…`

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

No ChEMBL bioactivity data found for this exact protein.

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

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL2207603	P0ACC7	8.00	498.5 Da LogP 4.14 TPSA 131.5	✓ Ro5	✓ Clean	`COc1cc(OC)c(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1NC…`
CHEMBL2207606	P0ACC7	8.00	496.5 Da LogP 3.92 TPSA 131.5	✓ Ro5	✓ Clean	`COc1cc(OC)c(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1NC…`
GOB	P0ACC7	7.70	499.5 Da LogP 3.62 TPSA 148.3	✓ Ro5	Alert	`COc1cc(c(cc1NC(=O)CCC(=O)O)S(=O)(=O)N(c2ccccc2)…`
CHEMBL2207605	P0ACC7	7.52	512.5 Da LogP 4.01 TPSA 131.5	1 viol.	✓ Clean	`COc1cc(OC)c(S(=O)(=O)N2Cc3ccccc3Oc3ccccc32)cc1N…`
CHEMBL3415068	P0ACC7	7.52	524.6 Da LogP 4.24 TPSA 131.5	1 viol.	✓ Clean	`COc1cc(OC)c(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1NC…`
CHEMBL2207599	P0ACC7	7.40	484.5 Da LogP 4.03 TPSA 122.2	✓ Ro5	✓ Clean	`COc1cc(OC)c(S(=O)(=O)N(c2ccccc2)c2ccccc2)cc1NC(…`
CHEMBL2207600	P0ACC7	7.40	512.6 Da LogP 4.65 TPSA 122.2	1 viol.	✓ Clean	`COc1cc(OC)c(S(=O)(=O)N(c2ccc(C)cc2)c2ccc(C)cc2)…`
CHEMBL2207602	P0ACC7	7.40	534.6 Da LogP 5.19 TPSA 122.2	2 viol.	✓ Clean	`COc1cc(OC)c(S(=O)(=O)N(c2ccccc2)c2ccc3ccccc3c2)…`
CHEMBL3415072	P0ACC7	7.30	448.5 Da LogP 2.73 TPSA 133.2	✓ Ro5	✓ Clean	`COc1cc(O)c(S(=O)(=O)N2c3ccccc3CC[C@H]2C)cc1NC(=…`
CHEMBL2207224	P0ACC7	7.22	517.6 Da LogP 4.91 TPSA 107.1	1 viol.	✓ Clean	`COc1cc(OC)c(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1NC…`
CHEMBL3415115	P0ACC7	7.22	510.5 Da LogP 3.94 TPSA 142.5	1 viol.	✓ Clean	`COc1cc(O)c(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1NC(…`
CHEMBL2207226	P0ACC7	7.05	535.6 Da LogP 5.05 TPSA 107.1	2 viol.	✓ Clean	`COc1cc(OC)c(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1NC…`
CHEMBL2207604	P0ACC7	7.05	514.6 Da LogP 4.50 TPSA 122.2	1 viol.	✓ Clean	`COc1cc(OC)c(S(=O)(=O)N2c3ccccc3Sc3ccccc32)cc1NC…`
CHEMBL3414903	P0ACC7	7.05	462.5 Da LogP 3.04 TPSA 122.2	✓ Ro5	✓ Clean	`COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)cc1NC…`
CHEMBL3414904	P0ACC7	7.00	494.6 Da LogP 2.99 TPSA 122.2	✓ Ro5	✓ Clean	`COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@H]2C)cc1NC(…`
CHEMBL3343057	C3SLB7	6.92	463.5 Da LogP 2.07 TPSA 145.2	✓ Ro5	✓ Clean	`COc1cc(C(=O)Nc2ccc(NC(=O)C3CCCCN3)cc2)cc(-c2c[n…`
CHEMBL3414901	P0ACC7	6.70	478.5 Da LogP 2.27 TPSA 131.5	✓ Ro5	✓ Clean	`COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)cc1NC…`
R84	P0ACC7	6.60	635.7 Da LogP 2.61 TPSA 197.9	1 viol.	✓ Clean	`COc1cc(c(cc1NC(=O)CCC(=O)O)S(=O)(=O)NCc2ccccc2N…`
CHEMBL3343050	C3SLB7	6.58	472.5 Da LogP 2.95 TPSA 153.4	✓ Ro5	✓ Clean	`COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)cc(-c2c[n…`
CHEMBL3343051	C3SLB7	6.46	427.4 Da LogP 2.63 TPSA 136.8	✓ Ro5	✓ Clean	`O=C(Nc1ccc(NC(=O)c2ccccn2)cc1)c1cccc(-c2c[nH]c(…`
CHEMBL3343041	C3SLB7	6.43	420.9 Da LogP 4.99 TPSA 96.4	✓ Ro5	✓ Clean	`COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(Cl)nc2cc1O`
CHEMBL1951187	P0ACC7	6.40	563.6 Da LogP 2.68 TPSA 171.6	1 viol.	✓ Clean	`COc1cc(OC)c(S(=O)(=O)NCc2ccccc2N2CCC(CC(=O)O)CC…`
CHEMBL3415069	P0ACC7	6.40	488.6 Da LogP 3.14 TPSA 122.2	✓ Ro5	✓ Clean	`COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)cc1NC…`
CHEMBL3415067	P0ACC7	6.37	486.6 Da LogP 2.32 TPSA 139.4	✓ Ro5	✓ Clean	`COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)cc1NC…`
CHEMBL3415116	P0ACC7	6.32	474.5 Da LogP 2.84 TPSA 133.2	✓ Ro5	✓ Clean	`COc1cc(O)c(S(=O)(=O)N2c3ccccc3CC[C@H]2C)cc1NC(=…`
CHEMBL1951186	P0ACC7	6.30	549.6 Da LogP 2.29 TPSA 171.6	1 viol.	✓ Clean	`COc1cc(OC)c(S(=O)(=O)NCc2ccccc2N2CCC(C(=O)O)CC2…`
CHEMBL3414898	P0ACC7	6.30	479.6 Da LogP 2.60 TPSA 117.2	✓ Ro5	✓ Clean	`COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@H]2C)cc1NC(…`
CHEMBL3414899	P0ACC7	6.30	463.5 Da LogP 2.44 TPSA 134.3	✓ Ro5	✓ Clean	`COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@H]2C)cc1NC(…`
CHEMBL3414902	P0ACC7	6.30	460.5 Da LogP 2.81 TPSA 122.2	✓ Ro5	✓ Clean	`COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)cc1NC…`
CHEMBL3343042	C3SLB7	6.19	506.6 Da LogP 5.39 TPSA 121.3	2 viol.	✓ Clean	`COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(NCCc3cccc…`
CHEMBL3415071	P0ACC7	6.17	506.6 Da LogP 3.68 TPSA 121.6	1 viol.	✓ Clean	`COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)cc1NC…`
CHEMBL3415070	P0ACC7	6.10	499.6 Da LogP 3.95 TPSA 97.8	✓ Ro5	✓ Clean	`COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)cc1NC…`
CHEMBL1951185	P0ACC7	6.05	542.6 Da LogP 3.35 TPSA 168.3	1 viol.	✓ Clean	`COc1cc(OC)c(S(=O)(=O)NCc2ccccc2-c2ccc(C(=O)O)cc…`
CHEMBL3343058	C3SLB7	6.01	423.4 Da LogP 2.13 TPSA 145.2	✓ Ro5	✓ Clean	`CCNC(=O)Nc1ccc(NC(=O)c2cc(OC)cc(-c3c[nH]c(=O)[n…`
CHEMBL3414905	P0ACC7	6.00	513.6 Da LogP 4.36 TPSA 97.8	1 viol.	✓ Clean	`COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@H]2C)cc1NC(…`

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
ZINC590935	0.878	400.4 Da LogP 4.64 TPSA 85.4	✓ Ro5	✓ Clean	`COc1cc2ncnc(Nc3ccc(NC(=O)c4ccccc4)cc3)c2cc1OC`
ZINC16134038	0.727	258.2 Da LogP 2.55 TPSA 92.5	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)c1ccc(O)c([N+](=O)[O-])c1`
ZINC11614162	0.706	331.4 Da LogP 3.45 TPSA 46.6	✓ Ro5	✓ Clean	`COc1cc(C)c(C)cc1S(=O)(=O)N1c2ccccc2C[C@@H]1C`
ZINC11614163	0.706	331.4 Da LogP 3.45 TPSA 46.6	✓ Ro5	✓ Clean	`COc1cc(C)c(C)cc1S(=O)(=O)N1c2ccccc2C[C@H]1C`
ZINC1532902	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@@](O)(CC(=O)O)C(=O)O`
ZINC2018106	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@](O)(CC(=O)O)C(=O)O`
ZINC210301298	0.692	235.2 Da LogP 1.04 TPSA 92.6	✓ Ro5	✓ Clean	`O=C1CCN(c2ccc([N+](=O)[O-])cc2)C(=O)N1`
ZINC11614178	0.679	347.4 Da LogP 3.15 TPSA 55.8	✓ Ro5	✓ Clean	`COc1cc(S(=O)(=O)N2c3ccccc3C[C@@H]2C)c(OC)cc1C`
ZINC11614179	0.679	347.4 Da LogP 3.15 TPSA 55.8	✓ Ro5	✓ Clean	`COc1cc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c(OC)cc1C`
ZINC27824167	0.667	412.3 Da LogP 3.61 TPSA 55.8	✓ Ro5	✓ Clean	`COc1cc(S(=O)(=O)N2c3ccccc3C[C@@H]2C)c(OC)cc1Br`
ZINC27824176	0.667	412.3 Da LogP 3.61 TPSA 55.8	✓ Ro5	✓ Clean	`COc1cc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c(OC)cc1Br`
ZINC2853502	0.667	367.9 Da LogP 3.50 TPSA 55.8	✓ Ro5	✓ Clean	`COc1cc(S(=O)(=O)N2c3ccccc3C[C@@H]2C)c(OC)cc1Cl`
ZINC810977	0.667	367.9 Da LogP 3.50 TPSA 55.8	✓ Ro5	✓ Clean	`COc1cc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c(OC)cc1Cl`
ZINC11614180	0.660	317.4 Da LogP 3.14 TPSA 46.6	✓ Ro5	✓ Clean	`COc1cc(C)ccc1S(=O)(=O)N1c2ccccc2C[C@@H]1C`
ZINC11614181	0.660	317.4 Da LogP 3.14 TPSA 46.6	✓ Ro5	✓ Clean	`COc1cc(C)ccc1S(=O)(=O)N1c2ccccc2C[C@H]1C`
ZINC13947823	0.660	333.4 Da LogP 2.84 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C)c(OC)c1`
ZINC13947824	0.660	333.4 Da LogP 2.84 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c(OC)c1`
ZINC1728432	0.659	207.2 Da LogP 1.12 TPSA 75.5	✓ Ro5	✓ Clean	`O=C1NCCN1c1cccc([N+](=O)[O-])c1`
ZINC1903672	0.655	325.3 Da LogP 3.09 TPSA 93.6	✓ Ro5	✓ Clean	`COc1cc2ncnc(Nc3ccc(C(=O)O)cc3)c2cc1OC`
ZINC3593496	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@@](O)(CC(=O)O)C(=O)O`
ZINC3593497	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@](O)(CC(=O)O)C(=O)O`
ZINC1424347	0.648	337.8 Da LogP 3.49 TPSA 46.6	✓ Ro5	✓ Clean	`COc1cc(Cl)ccc1S(=O)(=O)N1c2ccccc2C[C@@H]1C`
ZINC1424348	0.648	337.8 Da LogP 3.49 TPSA 46.6	✓ Ro5	✓ Clean	`COc1cc(Cl)ccc1S(=O)(=O)N1c2ccccc2C[C@H]1C`
ZINC269980	0.648	333.4 Da LogP 2.84 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(OC)c(S(=O)(=O)N2c3ccccc3C[C@@H]2C)c1`
ZINC269983	0.648	333.4 Da LogP 2.84 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(OC)c(S(=O)(=O)N2c3ccccc3C[C@H]2C)c1`
ZINC4667072	0.648	359.5 Da LogP 4.13 TPSA 46.6	✓ Ro5	✓ Clean	`COc1ccc(C(C)(C)C)cc1S(=O)(=O)N1c2ccccc2C[C@H]1C`
ZINC4667073	0.648	359.5 Da LogP 4.13 TPSA 46.6	✓ Ro5	✓ Clean	`COc1ccc(C(C)(C)C)cc1S(=O)(=O)N1c2ccccc2C[C@@H]1C`
ZINC610959	0.648	317.4 Da LogP 3.14 TPSA 46.6	✓ Ro5	✓ Clean	`COc1ccc(C)cc1S(=O)(=O)N1c2ccccc2C[C@H]1C`
ZINC610962	0.648	317.4 Da LogP 3.14 TPSA 46.6	✓ Ro5	✓ Clean	`COc1ccc(C)cc1S(=O)(=O)N1c2ccccc2C[C@@H]1C`
ZINC1067672	0.643	351.9 Da LogP 3.80 TPSA 46.6	✓ Ro5	✓ Clean	`COc1cc(C)c(Cl)cc1S(=O)(=O)N1c2ccccc2C[C@H]1C`
ZINC1067675	0.643	351.9 Da LogP 3.80 TPSA 46.6	✓ Ro5	✓ Clean	`COc1cc(C)c(Cl)cc1S(=O)(=O)N1c2ccccc2C[C@@H]1C`
ZINC4722314	0.643	396.3 Da LogP 3.91 TPSA 46.6	✓ Ro5	✓ Clean	`COc1cc(C)c(Br)cc1S(=O)(=O)N1c2ccccc2C[C@@H]1C`
ZINC4722316	0.643	396.3 Da LogP 3.91 TPSA 46.6	✓ Ro5	✓ Clean	`COc1cc(C)c(Br)cc1S(=O)(=O)N1c2ccccc2C[C@H]1C`
ZINC27824133	0.642	331.4 Da LogP 3.45 TPSA 46.6	✓ Ro5	✓ Clean	`COc1ccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C)c(C)c1C`
ZINC27824142	0.642	331.4 Da LogP 3.45 TPSA 46.6	✓ Ro5	✓ Clean	`COc1ccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c(C)c1C`
ZINC5511126	0.638	339.4 Da LogP 3.02 TPSA 93.6	✓ Ro5	✓ Clean	`COc1cc2ncnc(Nc3ccc(CC(=O)O)cc3)c2cc1OC`
ZINC1120495	0.636	382.3 Da LogP 3.60 TPSA 46.6	✓ Ro5	✓ Clean	`COc1ccc(Br)cc1S(=O)(=O)N1c2ccccc2C[C@@H]1C`
ZINC1120497	0.636	382.3 Da LogP 3.60 TPSA 46.6	✓ Ro5	✓ Clean	`COc1ccc(Br)cc1S(=O)(=O)N1c2ccccc2C[C@H]1C`
ZINC16661446	0.636	321.4 Da LogP 2.97 TPSA 46.6	✓ Ro5	✓ Clean	`COc1ccc(F)cc1S(=O)(=O)N1c2ccccc2C[C@@H]1C`
ZINC16661447	0.636	321.4 Da LogP 2.97 TPSA 46.6	✓ Ro5	✓ Clean	`COc1ccc(F)cc1S(=O)(=O)N1c2ccccc2C[C@H]1C`
ZINC621546	0.636	337.8 Da LogP 3.49 TPSA 46.6	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)N1c2ccccc2C[C@@H]1C`
ZINC621547	0.636	337.8 Da LogP 3.49 TPSA 46.6	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)N1c2ccccc2C[C@H]1C`
ZINC97112447	0.636	338.3 Da LogP 2.80 TPSA 110.3	✓ Ro5	✓ Clean	`O=C(Nc1ccc(Cn2cccn2)cc1)c1ccc(O)c([N+](=O)[O-])…`
ZINC13366973	0.633	373.4 Da LogP 2.93 TPSA 83.9	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1c2ccccc2C[C@@…`
ZINC13366976	0.633	373.4 Da LogP 2.93 TPSA 83.9	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1c2ccccc2C[C@H…`
ZINC12959005	0.632	484.1 Da LogP -2.50 TPSA 264.4	2 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)…`
ZINC12959016	0.632	484.1 Da LogP -2.50 TPSA 264.4	2 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O…`
ZINC13548378	0.632	484.1 Da LogP -2.50 TPSA 264.4	2 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(…`
ZINC3861755	0.632	484.1 Da LogP -2.50 TPSA 264.4	2 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(…`
ZINC3875257	0.632	484.1 Da LogP -2.50 TPSA 264.4	2 viol.	✓ Clean	`O=c1ccn([C@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=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.