Protein profile

VK055_3813

3-dehydroquinate dehydratase, type II

Genome: KpATCC43816

Gene: aroQ AIK82363.1 Structure source: AlphaFold + ColabFold UniProt A0A939NNU0

Export view

Amino acids 134

Annotations 6

Features 16

PDB binders 30

Druggability 0.369

Overview

Basic information about this protein and its source genome.

Accession: VK055_3813
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: aroQ AIK82363.1
Status: annotated
Amino acids: 134
Structure source: AlphaFold + ColabFold

4.2.1.10

GO:0003855 Catalysis of the reaction: 3-dehydroquinate = 3-dehydroshikimate + H2O. GO:0008652 The chemical reactions and pathways resulting in the formation of amino acids, organic acids containing one or more amino substituents. GO:0009073 The chemical reactions and pathways resulting in the formation of aromatic amino acid family, amino acids with aromatic ring (phenylalanine, tyrosine, tryptophan). GO:0009423 The chemical reactions and pathways resulting in the formation of the unsymmetrical ether derived from phosphoenolpyruvate and 5-phosphoshikimic acid formed as an intermediate in the biosynthesis of aromatic amino acids and many other compounds. GO:0019631 The chemical reactions and pathways resulting in the breakdown of quinate, the anion of quinic acid.

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 (%): 78.125
DEG E-value: 6.34e-71
Localization: Cytoplasmic
ColabFold pLDDT: 93.93

Selected Druggability evidence

AlphaFold / UniProt model

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 0.369

Structure A0A939NNU0

Pocket Pocket 3

P2Rank 0.392

Structure A0A939NNU0

Pocket Pocket 1

ColabFold model

FPocket 0.069 · Pocket 6

P2Rank 0.49 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 300 / 4744 genomes with a hit

Normalized 0.063

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 5 GO

Enzyme Commission (EC)

4.2.1.10

Gene Ontology (GO)

GO:0003855 Catalysis of the reaction: 3-dehydroquinate = 3-dehydroshikimate + H2O.
GO:0008652 The chemical reactions and pathways resulting in the formation of amino acids, organic acids containing one or more amino substituents.
GO:0009073 The chemical reactions and pathways resulting in the formation of aromatic amino acid family, amino acids with aromatic ring (phenylalanine, tyrosine, tryptophan).
GO:0009423 The chemical reactions and pathways resulting in the formation of the unsymmetrical ether derived from phosphoenolpyruvate and 5-phosphoshikimic acid formed as an intermediate in the biosynthesis of aromatic amino acids and many other compounds.
GO:0019631 The chemical reactions and pathways resulting in the breakdown of quinate, the anion of quinic acid.

Sequence Features

Domain/signature hits from InterPro and related databases.

16 records

Show feature table

Start	End	DB	Term	Name
19	39	Coils	Coil	Coil
1	134	Hamap	MF_00169	3-dehydroquinate dehydratase [aroQ].
1	134	InterPro	IPR001874	Dehydroquinase, class II
1	132	SUPERFAMILY	SSF52304	Type II 3-dehydroquinate dehydratase
1	132	InterPro	IPR036441	Dehydroquinase, class II superfamily
1	134	Gene3D	G3DSA:3.40.50.9100	Dehydroquinase, class II
1	134	InterPro	IPR036441	Dehydroquinase, class II superfamily
1	126	Pfam	PF01220	Dehydroquinase class II
1	126	InterPro	IPR001874	Dehydroquinase, class II
1	129	CDD	cd00466	DHQase_II
1	129	InterPro	IPR001874	Dehydroquinase, class II
1	133	PIRSF	PIRSF001399	DHQase_2
1	133	InterPro	IPR001874	Dehydroquinase, class II
1	129	NCBIfam	TIGR01088	3-dehydroquinate dehydratase, type II
1	132	PANTHER	PTHR21272	CATABOLIC 3-DEHYDROQUINASE
1	132	InterPro	IPR001874	Dehydroquinase, class II

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...

Legend High Medium Low

Structural evidence

0 + 2

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A939NNU0	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_3813	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
3				0.369
7				0.006
1				0.005

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	8.61	0.392
2	6.07	0.249
3	4.48	0.157
4	4.39	0.152
5	3.04	0.081

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
4				0.06
1				0.047
8				0.01
2				0.005

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	10.62	0.49
2	5.81	0.234
3	4.29	0.146
4	3.48	0.101
5	2.94	0.076

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.

106 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
1R2	4KI7	P9WPX7	275.2 Da LogP 2.79 TPSA 109.9	✓ Ro5	✓ Clean	`c1cc(cc(c1)Oc2cc(cc(c2)O)C(=O)O)[N+](=O)[O-]`
2HN	4B6P	P9WPX7	370.2 Da LogP 0.05 TPSA 115.1	✓ Ro5	✓ Clean	`C1[C@H]([C@@H](C(=O)[C@H]([C@]1(C(=O)O)O)Cc2c(c…`
3DQ	4B6O	P9WPX7	310.3 Da LogP -0.64 TPSA 124.3	✓ Ro5	✓ Clean	`COc1ccc(cc1)C[C@@H]2C(=O)[C@H]([C@@H](C[C@@]2(C…`
3DS	3N59	P9WPX7	172.1 Da LogP -1.31 TPSA 94.8	✓ Ro5	✓ Clean	`C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)O`
48P	4CIV	P9WPX7	204.2 Da LogP -2.15 TPSA 118.2	✓ Ro5	✓ Clean	`C1[C@H]([C@@H](C(=C[C@]1(C(=O)O)O)CO)O)O`
7HN	4V0S	P9WPX7	334.2 Da LogP 3.08 TPSA 77.8	✓ Ro5	Alert	`c1cc(c(c(c1C(=O)O)Cc2c(c(c(c(c2F)F)F)F)F)O)O`
9PY	4CL0	P9WPX7	204.2 Da LogP -1.87 TPSA 115.1	✓ Ro5	✓ Clean	`C[C@H]1C(=O)[C@H]([C@@H](C[C@@]1(C(=O)O)O)O)O`
BZ5	4B6Q	P9WPX7	336.4 Da LogP 0.57 TPSA 115.1	✓ Ro5	✓ Clean	`c1cc2c(ccs2)cc1C[C@H]3C(=O)[C@H]([C@@H](C[C@@]3…`
CA2	3N76	P9WPX7	310.3 Da LogP 0.79 TPSA 107.2	✓ Ro5	✓ Clean	`c1ccc(cc1)OCCC[C@H]2C[C@](C[C@H]([C@@H]2O)O)(C(…`
CB6	2Y71	P9WPX7	350.4 Da LogP 1.55 TPSA 107.2	✓ Ro5	✓ Clean	`Cc1ccc2c(c1)cc(s2)COC3=C[C@](C[C@H]([C@@H]3O)O)…`
CB7	2Y76	P9WPX7	482.6 Da LogP 4.07 TPSA 107.2	✓ Ro5	✓ Clean	`c1cc2c(ccs2)cc1CC3=C([C@H]([C@@H](C[C@@]3(C(=O)…`
CB8	2Y77	P9WPX7	432.5 Da LogP 2.92 TPSA 107.2	✓ Ro5	✓ Clean	`c1ccc2c(c1)cc(s2)COC3=C([C@](C[C@H]([C@@H]3O)O)…`
D1X	3N8K	P9WPX7	155.1 Da LogP -0.96 TPSA 83.5	✓ Ro5	✓ Clean	`C1C(=CC(=O)NC1=O)C(=O)O`
DQA	5YDB	A3M692	190.2 Da LogP -2.11 TPSA 115.1	✓ Ro5	✓ Clean	`C1[C@H]([C@@H](C(=O)C[C@]1(C(=O)O)O)O)O`
FA1	1H0R	P9WPX7	174.2 Da LogP -1.52 TPSA 98.0	✓ Ro5	✓ Clean	`C1[C@H]([C@@H](C=C[C@]1(C(=O)O)O)O)O`
FA6	1H0S	P9WPX7	205.2 Da LogP -1.85 TPSA 130.6	✓ Ro5	✓ Clean	`C1[C@H]([C@@H](/C(=N/O)/C[C@]1(C(=O)O)O)O)O`
FLC	6SMF	Q5NPJ9	189.1 Da LogP -5.25 TPSA 140.6	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O`
KIJ	4KIJ	P9WPX7	291.2 Da LogP 2.50 TPSA 130.1	✓ Ro5	Alert	`c1cc(cc(c1)Oc2cc(cc(c2O)O)C(=O)O)[N+](=O)[O-]`
KIU	4KIU	P9WPX7	317.3 Da LogP 2.57 TPSA 127.0	✓ Ro5	✓ Clean	`c1cc(cc(c1)[N+](=O)[O-])COc2cc(cc(c2)C(=O)O)C(=…`
KIW	4KIW	P9WPX7	316.3 Da LogP 2.60 TPSA 129.8	✓ Ro5	✓ Clean	`c1cc(cc(c1)[N+](=O)[O-])CNc2cc(cc(c2)C(=O)O)C(=…`
N87	3N87	P9WPX7	354.4 Da LogP 1.24 TPSA 115.1	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)c2cccc(c2)C3=C[C@](C[C@H]([C@@H]…`
N88	3N8N	P9WPX7	273.3 Da LogP -1.23 TPSA 127.1	✓ Ro5	✓ Clean	`CC(C)(C)NC(=O)C1=C[C@](C[C@H]([C@@H]1O)O)(C(=O)…`
ND3	4CKY	P9WPX7	218.2 Da LogP -1.48 TPSA 115.1	✓ Ro5	✓ Clean	`CC1(C(=O)[C@H]([C@@H](C[C@@]1(C(=O)O)O)O)O)C`
NDY	4CIY	P9WPX7	294.3 Da LogP -0.54 TPSA 118.2	✓ Ro5	✓ Clean	`c1ccc(cc1)C[C@H](C2=C[C@](C[C@H]([C@@H]2O)O)(C(…`
RJP	3N86	P9WPX7	319.3 Da LogP 0.48 TPSA 123.9	✓ Ro5	✓ Clean	`c1ccc(cc1)NC(=O)CCC2=C[C@](C[C@H](C2=O)O)(C(=O)…`
TAR	6CV6	B2JVW0	150.1 Da LogP -2.12 TPSA 115.1	✓ Ro5	✓ Clean	`[C@H]([C@@H](C(=O)O)O)(C(=O)O)O`
TLA	6HSU	A1SZA3	150.1 Da LogP -2.12 TPSA 115.1	✓ Ro5	✓ Clean	`[C@@H]([C@H](C(=O)O)O)(C(=O)O)O`
W4N	4CIX	P9WPX7	294.3 Da LogP -0.54 TPSA 118.2	✓ Ro5	✓ Clean	`c1ccc(cc1)C[C@@H](C2=C[C@](C[C@H]([C@@H]2O)O)(C…`
XH2	4CIW	P9WPX7	218.2 Da LogP -1.76 TPSA 118.2	✓ Ro5	✓ Clean	`C1[C@H]([C@@H](C(=C[C@]1(C(=O)O)O)CCO)O)O`
XNW	2XB8	P9WPX7	310.3 Da LogP -0.64 TPSA 124.3	✓ Ro5	✓ Clean	`COc1ccc(cc1)C[C@H]2C(=O)[C@H]([C@@H](C[C@@]2(C(…`

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
CHEMBL567563	P9WPX7	7.55	358.3 Da LogP -3.09 TPSA 110.1	✓ Ro5	✓ Clean	`O=C([O-])[C@]1(O)C=C(OCc2cc3ccccc3s2)[C@@H](O)[…`
CHEMBL576247	P9WPX7	7.51	358.3 Da LogP -3.09 TPSA 110.1	✓ Ro5	✓ Clean	`O=C([O-])[C@]1(O)C=C(OCc2ccc3sccc3c2)[C@@H](O)[…`
CHEMBL1823560	P9WPX7	7.46	392.8 Da LogP -2.43 TPSA 110.1	✓ Ro5	✓ Clean	`O=C([O-])[C@]1(O)C=C(OCc2cc3ccc(Cl)cc3s2)[C@@H]…`
CHEMBL1823561	P9WPX7	7.46	352.3 Da LogP -3.15 TPSA 110.1	✓ Ro5	✓ Clean	`O=C([O-])[C@]1(O)C=C(OCc2ccc3ccccc3c2)[C@@H](O)…`
CHEMBL1823559	P9WPX7	7.41	317.3 Da LogP -0.41 TPSA 128.7	✓ Ro5	✓ Clean	`O=C(O)[C@]1(O)C=C(c2cn(-c3ccccc3)nn2)[C@@H](O)[…`
CHEMBL1823562	P9WPX7	7.40	504.6 Da LogP -0.26 TPSA 110.1	1 viol.	✓ Clean	`O=C([O-])[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2cc3cc…`
CHEMBL567564	P9WPX7	7.37	372.4 Da LogP -2.78 TPSA 110.1	✓ Ro5	✓ Clean	`Cc1ccc2sc(COC3=C[C@@](O)(C(=O)[O-])C[C@@H](O)[C…`
CHEMBL188524	P9WPX7	7.27	295.2 Da LogP -0.08 TPSA 141.1	✓ Ro5	✓ Clean	`O=C(O)[C@]1(O)C=C(c2cccc([N+](=O)[O-])c2)[C@@H]…`
CHEMBL1823571	P9WPX7	7.23	454.5 Da LogP -1.41 TPSA 110.1	✓ Ro5	✓ Clean	`O=C([O-])[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2cccs2…`
CHEMBL1823558	P9WPX7	6.92	324.3 Da LogP 0.63 TPSA 107.2	✓ Ro5	✓ Clean	`O=C(O)[C@]1(O)C=C(/C=C/COc2ccc(F)cc2)[C@@H](O)[…`
CHEMBL3221803	P9WPX7	6.87	318.3 Da LogP -1.01 TPSA 141.6	✓ Ro5	✓ Clean	`O=C(O)[C@]1(O)C=C(c2cn(-c3cccnc3)nn2)[C@@H](O)[…`
CHEMBL3221799	P9WPX7	6.81	335.3 Da LogP -0.27 TPSA 128.7	✓ Ro5	✓ Clean	`O=C(O)[C@]1(O)C=C(c2cn(-c3ccc(F)cc3)nn2)[C@@H](…`
CHEMBL1823563	P9WPX7	6.73	532.6 Da LogP 0.36 TPSA 110.1	1 viol.	✓ Clean	`Cc1ccc2sc(COC3=C(Cc4cc5cc(C)ccc5s4)[C@@](O)(C(=…`
CHEMBL3221800	P9WPX7	6.64	362.3 Da LogP -0.50 TPSA 171.8	✓ Ro5	✓ Clean	`O=C(O)[C@]1(O)C=C(c2cn(-c3cccc([N+](=O)[O-])c3)…`
CHEMBL567136	P9WPX7	6.63	308.3 Da LogP -4.24 TPSA 110.1	✓ Ro5	✓ Clean	`O=C([O-])[C@]1(O)C=C(OCc2cccs2)[C@@H](O)[C@H](O…`
CHEMBL1823557	P9WPX7	6.60	256.3 Da LogP 0.07 TPSA 98.0	✓ Ro5	✓ Clean	`O=C(O)[C@]1(O)C=C(c2cccs2)[C@@H](O)[C@H](O)C1`
CHEMBL1823569	P9WPX7	6.60	454.5 Da LogP -1.41 TPSA 110.1	✓ Ro5	✓ Clean	`O=C([O-])[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2cc3cc…`
CHEMBL3221802	P9WPX7	6.48	333.3 Da LogP -0.70 TPSA 148.9	✓ Ro5	✓ Clean	`O=C(O)[C@]1(O)C=C(c2cn(-c3ccccc3O)nn2)[C@@H](O)…`
CHEMBL1823565	P9WPX7	6.36	504.6 Da LogP -0.26 TPSA 110.1	1 viol.	✓ Clean	`O=C([O-])[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2ccc3s…`
CHEMBL188158	P9WPX7	6.23	256.3 Da LogP 0.07 TPSA 98.0	✓ Ro5	✓ Clean	`O=C(O)[C@]1(O)C=C(c2ccsc2)[C@@H](O)[C@H](O)C1`
CHEMBL365959	P9WPX7	6.08	240.2 Da LogP -0.40 TPSA 111.1	✓ Ro5	✓ Clean	`O=C(O)[C@]1(O)C=C(c2ccoc2)[C@@H](O)[C@H](O)C1`
CHEMBL1823570	P9WPX7	6.06	468.5 Da LogP -1.10 TPSA 110.1	✓ Ro5	✓ Clean	`Cc1ccc2sc(CC3=C(OCc4cccs4)[C@@H](O)[C@H](O)C[C@…`
CHEMBL1823564	P9WPX7	—	573.5 Da LogP 1.05 TPSA 110.1	1 viol.	✓ Clean	`O=C([O-])[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2cc3cc…`
CHEMBL1823566	P9WPX7	—	492.5 Da LogP -0.38 TPSA 110.1	✓ Ro5	✓ Clean	`O=C([O-])[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2ccc3c…`
CHEMBL1823567	P9WPX7	—	404.4 Da LogP -2.57 TPSA 110.1	✓ Ro5	✓ Clean	`O=C([O-])[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2cccs2…`
CHEMBL1823568	P9WPX7	—	398.4 Da LogP -2.14 TPSA 110.1	✓ Ro5	✓ Clean	`C=CCC1=C(OCc2cc3ccccc3s2)[C@@H](O)[C@H](O)C[C@]…`

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
ZINC1746597	0.805	272.3 Da LogP 2.91 TPSA 92.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(NCc2cccc([N+](=O)[O-])c2)cc1`
ZINC48802254	0.769	259.2 Da LogP 3.09 TPSA 89.7	✓ Ro5	✓ Clean	`O=C(O)c1cccc(Oc2cccc([N+](=O)[O-])c2)c1`
ZINC8473583	0.707	259.2 Da LogP 3.09 TPSA 89.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Oc2cccc([N+](=O)[O-])c2)cc1`
ZINC12359024	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O`
ZINC13533920	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC1532740	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O`
ZINC1549593	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC2013424	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O`
ZINC3581021	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC3860635	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O`
ZINC5783661	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O`
ZINC6072527	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC472057	0.689	271.3 Da LogP 3.38 TPSA 69.4	✓ Ro5	✓ Clean	`CC(=O)c1cccc(OCc2cccc([N+](=O)[O-])c2)c1`
ZINC2521417	0.682	273.2 Da LogP 2.87 TPSA 89.7	✓ Ro5	✓ Clean	`O=C(O)c1cccc(COc2ccc([N+](=O)[O-])cc2)c1`
ZINC14735675	0.667	272.3 Da LogP 2.27 TPSA 95.5	✓ Ro5	✓ Clean	`NC(=O)c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1`
ZINC472095	0.652	287.3 Da LogP 2.96 TPSA 78.7	✓ Ro5	✓ Clean	`COC(=O)c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1`
ZINC2513855	0.641	272.3 Da LogP 2.66 TPSA 83.8	✓ Ro5	✓ Clean	`O=C(O)c1cc(OCc2ccccc2)cc(C(=O)O)c1`
ZINC472013	0.638	285.3 Da LogP 3.77 TPSA 69.4	✓ Ro5	✓ Clean	`CCC(=O)c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1`
ZINC471000	0.636	259.3 Da LogP 2.67 TPSA 72.6	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(COc2ccc(CO)cc2)c1`
ZINC1140589	0.633	363.4 Da LogP 4.53 TPSA 78.7	✓ Ro5	✓ Clean	`O=C(OCc1cccc([N+](=O)[O-])c1)c1ccc(COc2ccccc2)c…`
ZINC227156705	0.633	317.3 Da LogP 3.27 TPSA 98.9	✓ Ro5	✓ Clean	`CCOc1cc(C(=O)O)ccc1OCc1cccc([N+](=O)[O-])c1`
ZINC246306	0.628	259.2 Da LogP 3.09 TPSA 89.7	✓ Ro5	✓ Clean	`O=C(O)c1cccc(Oc2ccc([N+](=O)[O-])cc2)c1`
ZINC614346	0.628	259.3 Da LogP 3.18 TPSA 61.6	✓ Ro5	✓ Clean	`COc1ccc(OCc2cccc([N+](=O)[O-])c2)cc1`
ZINC85476737	0.625	349.3 Da LogP 4.54 TPSA 89.7	✓ Ro5	✓ Clean	`O=C(O)c1cc(-c2cccc(OCc3ccccc3)c2)cc([N+](=O)[O-…`
ZINC1677208	0.622	304.2 Da LogP 2.99 TPSA 132.8	✓ Ro5	✓ Clean	`O=C(O)c1cc([N+](=O)[O-])ccc1Oc1cccc([N+](=O)[O-…`
ZINC2144586	0.622	304.2 Da LogP 2.99 TPSA 132.8	✓ Ro5	✓ Clean	`O=C(O)c1ccc([N+](=O)[O-])cc1Oc1cccc([N+](=O)[O-…`
ZINC471912	0.622	285.3 Da LogP 4.47 TPSA 52.4	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1`
ZINC4809046	0.622	254.2 Da LogP 3.05 TPSA 76.2	✓ Ro5	✓ Clean	`N#Cc1ccc(OCc2cccc([N+](=O)[O-])c2)cc1`
ZINC81109	0.622	259.2 Da LogP 3.09 TPSA 89.7	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1Oc1cccc([N+](=O)[O-])c1`
ZINC20095926	0.622	260.2 Da LogP 3.30 TPSA 95.5	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(Oc2cccc([N+](=O)[O-])c2)c1`
ZINC2164821	0.619	229.2 Da LogP 3.17 TPSA 52.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(OCc2ccccc2)c1`
ZINC47900	0.619	228.3 Da LogP 3.21 TPSA 55.2	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(NCc2ccccc2)c1`
ZINC1667490	0.615	215.2 Da LogP 3.39 TPSA 52.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(Oc2ccccc2)c1`
ZINC1141243	0.614	355.1 Da LogP 3.78 TPSA 52.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(COc2ccc(I)cc2)c1`
ZINC2518450	0.614	273.3 Da LogP 3.57 TPSA 61.6	✓ Ro5	✓ Clean	`CCOc1ccc(OCc2cccc([N+](=O)[O-])c2)cc1`
ZINC2732030	0.614	263.7 Da LogP 3.83 TPSA 52.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(COc2ccc(Cl)cc2)c1`
ZINC286232	0.614	303.2 Da LogP 2.78 TPSA 127.0	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Oc2cccc([N+](=O)[O-])c2)cc1C(=O)O`
ZINC295120	0.614	307.1 Da LogP 3.97 TPSA 55.2	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(CNc2ccc(Br)cc2)c1`
ZINC472062	0.614	308.1 Da LogP 3.94 TPSA 52.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(COc2ccc(Br)cc2)c1`
ZINC472076	0.614	247.2 Da LogP 3.31 TPSA 52.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(COc2ccc(F)cc2)c1`
ZINC471562	0.609	291.7 Da LogP 4.44 TPSA 52.4	✓ Ro5	✓ Clean	`Cc1cc(OCc2cccc([N+](=O)[O-])c2)cc(C)c1Cl`
ZINC471863	0.604	286.3 Da LogP 3.13 TPSA 81.5	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(OCc2cccc([N+](=O)[O-])c2)cc1`
ZINC1393656	0.600	334.4 Da LogP 4.54 TPSA 55.8	✓ Ro5	✓ Clean	`O=C(O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1`
ZINC141056909	0.600	273.2 Da LogP 3.17 TPSA 78.7	✓ Ro5	✓ Clean	`COC(=O)c1cccc(Oc2cccc([N+](=O)[O-])c2)c1`
ZINC1699667	0.600	244.3 Da LogP 2.76 TPSA 78.4	✓ Ro5	✓ Clean	`Nc1cccc(OCc2cccc([N+](=O)[O-])c2)c1`
ZINC1746123	0.600	300.3 Da LogP 3.38 TPSA 81.5	✓ Ro5	✓ Clean	`CCOC(=O)c1ccc(NCc2cccc([N+](=O)[O-])c2)cc1`
ZINC192968	0.600	330.3 Da LogP 2.24 TPSA 146.8	✓ Ro5	✓ Clean	`O=C(O)c1cc(NC(=O)c2cccc([N+](=O)[O-])c2)cc(C(=O…`
ZINC279671	0.600	246.2 Da LogP 3.35 TPSA 55.2	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(CNc2cccc(F)c2)c1`
ZINC280178	0.600	242.3 Da LogP 3.52 TPSA 55.2	✓ Ro5	✓ Clean	`Cc1cccc(NCc2cccc([N+](=O)[O-])c2)c1`
ZINC466983	0.600	257.2 Da LogP 2.95 TPSA 69.4	✓ Ro5	✓ Clean	`O=C(OCc1cccc([N+](=O)[O-])c1)c1ccccc1`

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.