Protein profile

VK055_3340

UDP-N-acetylglucosamine diphosphorylase/glucosamine-1-phosphate N-acetyltransferase

Genome: KpATCC43816

Gene: AIK81897.1 glmU Structure source: Experimental + ColabFold UniProt A6TG34

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Amino acids 456

Annotations 8

Features 25

PDB binders 12

Druggability 0.669

Overview

Basic information about this protein and its source genome.

Accession: VK055_3340
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK81897.1 glmU
Status: annotated
Amino acids: 456
Structure source: Experimental + ColabFold

GO:0016740 Catalysis of the transfer of a group, e.g. a methyl group, glycosyl group, acyl group, phosphorus-containing, or other groups, from one compound (generally regarded as the donor) to another compound (generally regarded as the acceptor). Transferase is the systematic name for any enzyme of EC class 2. GO:0000902 The developmental process in which the size or shape of a cell is generated and organized. GO:0003977 Catalysis of the reaction: N-acetyl-alpha-D-glucosamine 1-phosphate + UTP = diphosphate + UDP-N-acetyl-alpha-D-glucosamine. 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: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:0000287 Binding to a magnesium (Mg) ion.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 89.912
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 96.22

Selected Druggability evidence

PDB experimental structure

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 0.669

Structure 8CU9

Pocket Pocket 1

P2Rank 0.146

Structure 8CU9

Pocket Pocket 1

ColabFold model

FPocket 0.576 · Pocket 19

P2Rank 0.653 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 247 / 4744 genomes with a hit

Normalized 0.052

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

8 GO

Gene Ontology (GO)

GO:0016740 Catalysis of the transfer of a group, e.g. a methyl group, glycosyl group, acyl group, phosphorus-containing, or other groups, from one compound (generally regarded as the donor) to another compound (generally regarded as the acceptor). Transferase is the systematic name for any enzyme of EC class 2.
GO:0000902 The developmental process in which the size or shape of a cell is generated and organized.
GO:0003977 Catalysis of the reaction: N-acetyl-alpha-D-glucosamine 1-phosphate + UTP = diphosphate + UDP-N-acetyl-alpha-D-glucosamine.
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: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:0000287 Binding to a magnesium (Mg) ion.
GO:0019134 Catalysis of the reaction: alpha-D-glucosamine 1-phosphate + acetyl-CoA = N-acetyl-alpha-D-glucosamine 1-phosphate + CoA + H+.
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.

25 records

Show feature table

Start	End	DB	Term	Name
395	429	Pfam	PF00132	Bacterial transferase hexapeptide (six repeats)
395	429	InterPro	IPR001451	Hexapeptide repeat
267	300	Pfam	PF00132	Bacterial transferase hexapeptide (six repeats)
267	300	InterPro	IPR001451	Hexapeptide repeat
6	455	NCBIfam	TIGR01173	UDP-N-acetylglucosamine diphosphorylase/glucosamine-1-phosphate N-acetyltransferase
6	455	InterPro	IPR005882	Bifunctional UDP-N-acetylglucosamine pyrophosphorylase/glucosamine-1-phosphate N-acetyltransferase
228	456	Gene3D	G3DSA:2.160.10.10	Hexapeptide repeat proteins
6	423	PANTHER	PTHR43584	NUCLEOTIDYL TRANSFERASE
1	227	Gene3D	G3DSA:3.90.550.10	Spore Coat Polysaccharide Biosynthesis Protein SpsA; Chain A
1	227	InterPro	IPR029044	Nucleotide-diphospho-sugar transferases
6	252	SUPERFAMILY	SSF53448	Nucleotide-diphospho-sugar transferases
6	252	InterPro	IPR029044	Nucleotide-diphospho-sugar transferases
5	452	Hamap	MF_01631	Bifunctional protein GlmU [glmU].
5	452	InterPro	IPR005882	Bifunctional UDP-N-acetylglucosamine pyrophosphorylase/glucosamine-1-phosphate N-acetyltransferase
403	431	ProSitePatterns	PS00101	Hexapeptide-repeat containing-transferases signature.
403	431	InterPro	IPR018357	Hexapeptide transferase, conserved site
1	227	FunFam	G3DSA:3.90.550.10:FF:000006	Bifunctional protein GlmU
8	232	CDD	cd02540	GT2_GlmU_N_bac
8	124	Pfam	PF12804	MobA-like NTP transferase domain
8	124	InterPro	IPR025877	MobA-like NTP transferase
255	439	SUPERFAMILY	SSF51161	Trimeric LpxA-like enzymes
255	439	InterPro	IPR011004	Trimeric LpxA-like superfamily
251	443	CDD	cd03353	LbH_GlmU_C
251	443	InterPro	IPR038009	GlmU, C-terminal LbH domain
228	456	FunFam	G3DSA:2.160.10.10:FF:000011	Bifunctional protein GlmU

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

1 + 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 8CU9	X-ray	20.00 Å	-	—	PDBe RCSB PDBj File	Viewing
ColabFold VK055_3340	ColabFold	—	—	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				0.669
9				0.369
18				0.353

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	Score	Probability
1	3.78	0.146
2	3.36	0.119
3	0.87	0.003

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
19				0.576

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	Score	Probability
1	3.48	0.127
2	3.08	0.103
3	3.02	0.099
4	2.0	0.043

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.

97 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(…`
R83	4AC3	Q8DQ18	447.6 Da LogP 3.13 TPSA 97.0	✓ Ro5	✓ Clean	`CC(=O)Nc1cc(c(cc1OC)OC)S(=O)(=O)NCc2ccccc2N3CCC…`
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…`
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)(…`
ZINC88466482	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.