Protein profile

VK055_1583

pyruvate oxidase

Genome: KpATCC43816

Gene: AIK80203.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GUU8

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Amino acids 572

Annotations 11

Features 28

PDB binders 17

Druggability 0.814

Overview

Basic information about this protein and its source genome.

Accession: VK055_1583
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK80203.1
Status: annotated
Amino acids: 572
Structure source: AlphaFold + ColabFold

1.2.5.1

GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic. GO:0030976 Binding to thiamine pyrophosphate, the diphosphoric ester of thiamine. Acts as a coenzyme of several (de)carboxylases, transketolases, and alpha-oxoacid dehydrogenases. GO:0052737 Catalysis of the reaction: a ubiquinone + H2O + pyruvate = a ubiquinol + acetate + CO2. GO:0000287 Binding to a magnesium (Mg) ion. GO:0006090 The chemical reactions and pathways involving pyruvate, 2-oxopropanoate. GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 31.0
Human E-value: 1.87e-06
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 29.517
Localization: CytoplasmicMembrane
ColabFold pLDDT: 94.6

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 0.814

Structure A0A0H3GUU8

Pocket Pocket 2

P2Rank 0.79

Structure A0A0H3GUU8

Pocket Pocket 1

ColabFold model

FPocket 0.592 · Pocket 20

P2Rank 0.739 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 138 / 4744 genomes with a hit

Normalized 0.029

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 10 GO

Enzyme Commission (EC)

1.2.5.1

Gene Ontology (GO)

GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.
GO:0030976 Binding to thiamine pyrophosphate, the diphosphoric ester of thiamine. Acts as a coenzyme of several (de)carboxylases, transketolases, and alpha-oxoacid dehydrogenases.
GO:0052737 Catalysis of the reaction: a ubiquinone + H2O + pyruvate = a ubiquinol + acetate + CO2.
GO:0000287 Binding to a magnesium (Mg) ion.
GO:0006090 The chemical reactions and pathways involving pyruvate, 2-oxopropanoate.
GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
GO:0050660 Binding to FAD, flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes, in either the oxidized form, FAD, or the reduced form, FADH2.
GO:0008289 Binding to a lipid.
GO:0048039 Binding to ubiquinone, a quinone derivative with a tail of isoprene units.
GO:0042867 The chemical reactions and pathways resulting in the breakdown of pyruvate, 2-oxopropanoate.

Sequence Features

Domain/signature hits from InterPro and related databases.

28 records

Show feature table

Start	End	DB	Term	Name
1	178	FunFam	G3DSA:3.40.50.970:FF:000025	Ubiquinone-dependent pyruvate dehydrogenase
4	166	CDD	cd07039	TPP_PYR_POX
4	166	InterPro	IPR047210	Pyruvate oxidase POXB-like, pyrimidine-binding domain
345	572	Gene3D	G3DSA:3.40.50.970	-
2	176	SUPERFAMILY	SSF52518	Thiamin diphosphate-binding fold (THDP-binding)
2	176	InterPro	IPR029061	Thiamin diphosphate-binding fold
1	571	PANTHER	PTHR42981	PYRUVATE DEHYDROGENASE [UBIQUINONE]
1	571	InterPro	IPR047211	Pyruvate oxidase/Pyruvate dehydrogenase [ubiquinone]-like
179	333	FunFam	G3DSA:3.40.50.1220:FF:000013	Pyruvate dehydrogenase [ubiquinone]
1	178	Gene3D	G3DSA:3.40.50.970	-
179	333	Gene3D	G3DSA:3.40.50.1220	-
357	557	SUPERFAMILY	SSF52518	Thiamin diphosphate-binding fold (THDP-binding)
357	557	InterPro	IPR029061	Thiamin diphosphate-binding fold
182	352	SUPERFAMILY	SSF52467	DHS-like NAD/FAD-binding domain
182	352	InterPro	IPR029035	DHS-like NAD/FAD-binding domain superfamily
4	170	Pfam	PF02776	Thiamine pyrophosphate enzyme, N-terminal TPP binding domain
4	170	InterPro	IPR012001	Thiamine pyrophosphate enzyme, N-terminal TPP-binding domain
357	533	CDD	cd02014	TPP_POX
357	533	InterPro	IPR047212	Pyruvate oxidase POXB-like, PP-binding domain
192	319	Pfam	PF00205	Thiamine pyrophosphate enzyme, central domain
192	319	InterPro	IPR012000	Thiamine pyrophosphate enzyme, central domain
379	525	Pfam	PF02775	Thiamine pyrophosphate enzyme, C-terminal TPP binding domain
379	525	InterPro	IPR011766	Thiamine pyrophosphate enzyme, TPP-binding
416	435	ProSitePatterns	PS00187	Thiamine pyrophosphate enzymes signature.
416	435	InterPro	IPR000399	TPP-binding enzyme, conserved site
345	572	FunFam	G3DSA:3.40.50.970:FF:000031	Pyruvate dehydrogenase [ubiquinone]
2	572	Hamap	MF_00850	Pyruvate dehydrogenase [ubiquinone] [poxB].
2	572	InterPro	IPR044261	Pyruvate dehydrogenase [ubiquinone]

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 + 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_A0A0H3GUU8	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_1583	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
2				0.814

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	15.65	0.758
2	6.52	0.33
3	5.46	0.26
4	4.42	0.187
5	2.77	0.084

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
33				0.486
10				0.267

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	13.71	0.696
2	7.13	0.371
3	4.91	0.221
4	3.22	0.111
5	2.75	0.083

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.

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
1IQ	1Z8N	P17597	311.3 Da LogP 2.22 TPSA 91.7	✓ Ro5	✓ Clean	`CC(C)[C@@]1(C(=O)NC(=N1)c2c(cc3ccccc3n2)C(=O)O)C`
1MM	1YHY	P17597	381.4 Da LogP 0.49 TPSA 149.5	✓ Ro5	✓ Clean	`Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC`
1MS	3E9Y	P17597	337.3 Da LogP 1.20 TPSA 144.2	✓ Ro5	✓ Clean	`Cc1ccnc(n1)NC(=O)NS(=O)(=O)c2ccccc2[N+](=O)[O-]`
1SM	1YI0	P17597	364.4 Da LogP 1.39 TPSA 127.3	✓ Ro5	✓ Clean	`Cc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)C`
6QL	5K3S	P17597	430.4 Da LogP 2.58 TPSA 144.2	1 viol.	✓ Clean	`COc1cc(nc(n1)Oc2cccc(c2C(=O)O)Oc3nc(cc(n3)OC)OC…`
6R4	5K6T	P17597	398.4 Da LogP 0.10 TPSA 138.6	✓ Ro5	✓ Clean	`CCCOC1=NN(C(=O)N1C)C(=O)NS(=O)(=O)c2ccccc2C(=O)…`
6R5	5K6R	P17597	390.4 Da LogP -0.31 TPSA 138.6	1 viol.	✓ Clean	`Cc1c(c(cs1)C(=O)OC)S(=O)(=O)NC(=O)N2C(=O)N(C(=N…`
F50	5WJ1	P17597	76.1 Da LogP 0.02 TPSA 46.5	✓ Ro5	✓ Clean	`CC(=O)OO`
FAB	3E9Y	P17597	855.6 Da LogP -2.87 TPSA 373.8	3 viol.	Alert	`Cc1cc2c(cc1C)[N+](=C3C(=O)NC(=O)N=C3N2C[C@@H]([…`
HTL	2EZU	P37063	467.4 Da LogP 1.04 TPSA 186.0	✓ Ro5	✓ Clean	`Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(=O)C)CCO[P@@](=O)(…`
P22	1YBH	P17597	206.0 Da LogP 0.23 TPSA 113.3	✓ Ro5	✓ Clean	`CCO[P@](=O)(O)OP(=O)(O)O`
PXD	5WJ1	P17597	483.4 Da LogP 2.61 TPSA 116.9	✓ Ro5	✓ Clean	`COc1cnc(n2c1nc(n2)NS(=O)(=O)c3c(cccc3OCC(F)F)C(…`
TDK	2EZ9	P37063	563.4 Da LogP 0.84 TPSA 235.7	3 viol.	✓ Clean	`Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@@](C)(O)[P@@](=O)…`
TDL	2EZ8	P37063	513.4 Da LogP 0.13 TPSA 226.5	2 viol.	✓ Clean	`Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@](C)(C(=O)O)O)CCO…`
TDM	3E9Y	P17597	468.4 Da LogP 2.51 TPSA 188.6	✓ Ro5	✓ Clean	`Cc1ncc(c(n1)N)CN\2C(=C(S/C2=C(\C)/O)CCO[P@@](=O…`
TP9	5K2O	P17597	412.3 Da LogP -0.03 TPSA 182.8	1 viol.	✓ Clean	`Cc1ncc(c(n1)N)CN/C(=C(/CCO[P@](=O)([O-])O[P@@](…`
TZD	5K6T	P17597	440.3 Da LogP 0.72 TPSA 187.1	✓ Ro5	✓ Clean	`Cc1ncc(c(n1)N)CN2C(=C(SC2=O)CCO[P@@](=O)(O)OP(=…`

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
1CS	J7HAW4	8.15	357.8 Da LogP 1.35 TPSA 123.2	✓ Ro5	✓ Clean	`Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2Cl`
CHEMBL2269035	C0L093	8.11	372.4 Da LogP 2.23 TPSA 102.1	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(S(=O)(=O)Nc3c(F)ccc4cccnc34)nc2n1`
CIE	P17597	8.10	414.8 Da LogP 1.83 TPSA 136.6	✓ Ro5	✓ Clean	`CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)Cl)OC`
CHEMBL2269037	C0L093	8.06	433.3 Da LogP 2.85 TPSA 102.1	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(S(=O)(=O)Nc3c(Br)ccc4cccnc34)nc2n1`
CHEMBL2269036	C0L093	8.03	388.8 Da LogP 2.74 TPSA 102.1	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(S(=O)(=O)Nc3c(Cl)ccc4cccnc34)nc2n1`
CHEMBL2289307	P17597	8.01	322.3 Da LogP 2.71 TPSA 90.8	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(SC)c2C(=O)O)n1`
CHEMBL2289344	P17597	7.82	355.1 Da LogP 2.75 TPSA 90.8	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(Br)c2C(=O)O)n1`
CHEMBL2289326	P17597	7.68	338.4 Da LogP 3.07 TPSA 81.5	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc(SC)c2C(=O)O)n1`
CHEMBL2289316	P17597	7.67	310.3 Da LogP 2.48 TPSA 81.5	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc(F)c2C(=O)O)n1`
CHEMBL2289345	P17597	7.66	402.1 Da LogP 2.59 TPSA 90.8	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(I)c2C(=O)O)n1`
CHEMBL2289301	P17597	7.65	320.3 Da LogP 2.38 TPSA 100.0	✓ Ro5	✓ Clean	`CCOc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O`
CHEMBL401913	J7HAW4	7.64	350.4 Da LogP 1.30 TPSA 138.3	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1`
CHEMBL2289343	P17597	7.62	310.7 Da LogP 2.64 TPSA 90.8	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(Cl)c2C(=O)O)n1`
CHEMBL2289319	P17597	7.53	306.3 Da LogP 2.65 TPSA 81.5	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc(C)c2C(=O)O)n1`
6QK	P17597	7.49	326.8 Da LogP 3.00 TPSA 81.5	✓ Ro5	✓ Clean	`COc1cc(nc(n1)Sc2cccc(c2C(=O)O)Cl)OC`
CHEMBL2269024	C0L093	7.49	354.4 Da LogP 2.09 TPSA 102.1	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(S(=O)(=O)Nc3cccc4cccnc34)nc2n1`
CHEMBL2269030	C0L093	7.43	374.8 Da LogP 2.44 TPSA 102.1	✓ Ro5	✓ Clean	`Cc1ccn2nc(S(=O)(=O)Nc3c(Cl)ccc4cccnc34)nc2n1`
CHEMBL2289317	P17597	7.42	371.2 Da LogP 3.11 TPSA 81.5	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc(Br)c2C(=O)O)n1`
CHEMBL2289300	P17597	7.36	306.3 Da LogP 1.99 TPSA 100.0	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(OC)c2C(=O)O)n1`
CHEMBL2289314	P17597	7.36	342.8 Da LogP 2.01 TPSA 104.6	✓ Ro5	✓ Clean	`COc1cc(OC)nc([S+]([O-])c2cccc(Cl)c2C(=O)O)n1`
CHEMBL2289342	P17597	7.30	294.2 Da LogP 2.12 TPSA 90.8	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(F)c2C(=O)O)n1`
CHEMBL2289305	P17597	7.19	342.3 Da LogP 2.59 TPSA 100.0	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(OC(F)F)c2C(=O)O)n1`
CHEMBL2289321	P17597	7.14	334.4 Da LogP 2.55 TPSA 98.6	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc(C(C)=O)c2C(=O)O)n1`
CHEMBL2289322	P17597	7.05	322.3 Da LogP 2.35 TPSA 90.8	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc(OC)c2C(=O)O)n1`
CHEMBL2289318	P17597	6.99	418.2 Da LogP 2.95 TPSA 81.5	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc(I)c2C(=O)O)n1`
CHEMBL2289349	P17597	6.96	344.2 Da LogP 3.00 TPSA 90.8	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(C(F)(F)F)c2C(=O)O)n1`
CHEMBL2289346	P17597	6.89	290.3 Da LogP 2.29 TPSA 90.8	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(C)c2C(=O)O)n1`
CHEMBL2289315	P17597	6.74	308.7 Da LogP 2.44 TPSA 81.5	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Cc2cccc(Cl)c2C(=O)O)n1`
CHEMBL2289323	P17597	6.70	336.4 Da LogP 2.74 TPSA 90.8	✓ Ro5	✓ Clean	`CCOc1cccc(Sc2nc(OC)cc(OC)n2)c1C(=O)O`
CHEMBL2289060	P17597	6.69	337.3 Da LogP 2.25 TPSA 124.7	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc([N+](=O)[O-])c2C(=O)O)n1`
CHEMBL2289059	P17597	6.67	352.4 Da LogP 3.46 TPSA 81.5	✓ Ro5	✓ Clean	`CCSc1cccc(Sc2nc(OC)cc(OC)n2)c1C(=O)O`
CHEMBL2289310	P17597	6.64	321.2 Da LogP 1.89 TPSA 133.9	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc([N+](=O)[O-])c2C(=O)O)n1`
1TB	P17597	6.60	395.4 Da LogP 0.51 TPSA 140.7	✓ Ro5	✓ Clean	`Cc1nc(nc(n1)OC)N(C)C(=O)NS(=O)(=O)c2ccccc2C(=O)…`
2SM	P17597	6.58	350.4 Da LogP 1.08 TPSA 127.3	✓ Ro5	✓ Clean	`Cc1ccnc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC`
CHEMBL2289347	P17597	6.57	304.3 Da LogP 2.55 TPSA 90.8	✓ Ro5	✓ Clean	`CCc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O`
CHEMBL2289324	P17597	6.14	350.4 Da LogP 3.13 TPSA 90.8	✓ Ro5	✓ Clean	`CCCOc1cccc(Sc2nc(OC)cc(OC)n2)c1C(=O)O`
CHEMBL2289320	P17597	6.02	360.3 Da LogP 3.36 TPSA 81.5	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc(C(F)(F)F)c2C(=O)O)n1`
CHEMBL2289306	P17597	—	291.3 Da LogP 1.57 TPSA 116.8	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(N)c2C(=O)O)n1`

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
ZINC13827750	1.000	483.4 Da LogP 2.61 TPSA 116.9	✓ Ro5	✓ Clean	`COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)…`
ZINC1854808	1.000	350.4 Da LogP 1.30 TPSA 138.3	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1`
ZINC2526778	1.000	326.8 Da LogP 3.00 TPSA 81.5	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)O)n1`
ZINC3851892	1.000	311.3 Da LogP 2.22 TPSA 91.7	✓ Ro5	✓ Clean	`CC(C)[C@@]1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O`
ZINC3851894	1.000	311.3 Da LogP 2.22 TPSA 91.7	✓ Ro5	✓ Clean	`CC(C)[C@]1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O`
ZINC103194086	0.845	433.4 Da LogP 1.97 TPSA 116.9	✓ Ro5	✓ Clean	`COc1cccc(C(F)(F)F)c1S(=O)(=O)Nc1nc2c(OC)cnc(OC)…`
ZINC4098944	0.811	430.4 Da LogP 2.58 TPSA 144.2	1 viol.	✓ Clean	`COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)O…`
ZINC5463312	0.800	234.1 Da LogP 1.28 TPSA 102.3	✓ Ro5	✓ Clean	`CCO[P@](=O)(O)O[P@](=O)(O)OCC`
ZINC38334558	0.770	421.3 Da LogP 2.10 TPSA 107.7	✓ Ro5	✓ Clean	`COc1cnc(OC)n2nc(NS(=O)(=O)c3c(F)cccc3C(F)(F)F)n…`
ZINC103209083	0.761	336.3 Da LogP 0.99 TPSA 138.3	✓ Ro5	✓ Clean	`Cc1ccnc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1`
ZINC3176576	0.744	320.4 Da LogP 1.91 TPSA 101.0	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C)n1`
ZINC680262	0.712	372.2 Da LogP 2.85 TPSA 89.3	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(S(=O)(=O)Nc3c(Cl)cccc3Cl)nc2n1`
ZINC300799	0.711	340.8 Da LogP 2.26 TPSA 101.0	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1`
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`
ZINC85793	0.686	317.4 Da LogP 1.85 TPSA 89.3	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(S(=O)(=O)Nc3ccccc3C)nc2n1`
ZINC38362799	0.684	390.4 Da LogP -0.10 TPSA 142.1	✓ Ro5	✓ Clean	`COC(=O)c1csc(C)c1S(=O)(=O)/N=C(\O)n1nc(OC)n(C)c…`
ZINC34433796	0.675	220.1 Da LogP 2.41 TPSA 46.5	✓ Ro5	✓ Clean	`COc1cccc(C(F)(F)F)c1C(=O)O`
ZINC85801	0.660	337.8 Da LogP 2.20 TPSA 89.3	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(S(=O)(=O)Nc3ccccc3Cl)nc2n1`
ZINC8215517	0.656	425.3 Da LogP 0.84 TPSA 169.0	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCO[P@@](=O)(O)OP(=O)(O)O)c2C)…`
ZINC13544772	0.652	234.1 Da LogP 1.28 TPSA 102.3	✓ Ro5	✓ Clean	`CCOP(=O)(OCC)OP(=O)(O)O`
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`
ZINC38272350	0.649	231.0 Da LogP 2.16 TPSA 46.5	✓ Ro5	✓ Clean	`COc1cccc(Br)c1C(=O)O`
ZINC103195583	0.645	404.2 Da LogP 2.25 TPSA 107.7	✓ Ro5	✓ Clean	`COc1cnc(OC)n2nc(NS(=O)(=O)c3c(Cl)cccc3Cl)nc12`
ZINC9646247	0.636	318.3 Da LogP 2.54 TPSA 85.1	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(C(=O)Nc3cccc4cccnc34)nc2n1`
ZINC3848736	0.633	340.8 Da LogP 2.26 TPSA 101.0	✓ Ro5	✓ Clean	`Cc1cc(Cl)nc(NC(=O)NS(=O)(=O)c2ccccc2C)n1`
ZINC14686440	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=O…`
ZINC14686442	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@](O)(CC(=O…`
ZINC14686444	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=…`
ZINC3639593	0.625	365.4 Da LogP 0.79 TPSA 140.2	✓ Ro5	✓ Clean	`COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(C)n1`
ZINC8659804	0.625	348.3 Da LogP 1.45 TPSA 132.4	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(S(=O)(=O)Nc3ccccc3[N+](=O)[O-])nc2…`
ZINC4747578	0.620	261.3 Da LogP 1.07 TPSA 91.7	✓ Ro5	✓ Clean	`CC(C)[C@@]1(C)N=C(c2ncccc2C(=O)O)NC1=O`
ZINC4747579	0.620	261.3 Da LogP 1.07 TPSA 91.7	✓ Ro5	✓ Clean	`CC(C)[C@]1(C)N=C(c2ncccc2C(=O)O)NC1=O`
ZINC3848734	0.608	336.4 Da LogP 1.61 TPSA 110.3	✓ Ro5	✓ Clean	`COc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C)n1`
ZINC221542346	0.593	450.5 Da LogP 1.52 TPSA 145.8	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC[C@@H…`
ZINC221542395	0.593	450.5 Da LogP 1.52 TPSA 145.8	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC[C@H]…`
ZINC221542457	0.593	450.5 Da LogP 1.52 TPSA 145.8	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC[C@@H…`
ZINC221542513	0.593	450.5 Da LogP 1.52 TPSA 145.8	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC[C@H]…`
ZINC754111	0.592	425.5 Da LogP 3.16 TPSA 104.3	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)N(Cc2ccccc2)Cc2ccccc…`
ZINC706005	0.589	366.8 Da LogP 2.21 TPSA 102.1	✓ Ro5	✓ Clean	`Cc1cc(C)c(NS(=O)(=O)c2nc3nc(C)cc(C)n3n2)c(Cl)n1`
ZINC81537	0.589	321.3 Da LogP 1.68 TPSA 89.3	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(S(=O)(=O)Nc3cccc(F)c3)nc2n1`
ZINC970383	0.589	372.2 Da LogP 2.85 TPSA 89.3	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)nc2n1`
ZINC13540298	0.588	440.3 Da LogP 0.72 TPSA 187.1	✓ Ro5	✓ Clean	`Cc1ncc(Cn2c(C)c(CCO[P@@](=O)(O)OP(=O)(O)O)sc2=O…`
ZINC6069851	0.588	275.3 Da LogP 1.38 TPSA 91.7	✓ Ro5	✓ Clean	`Cc1cnc(C2=N[C@@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1`
ZINC6069852	0.588	275.3 Da LogP 1.38 TPSA 91.7	✓ Ro5	✓ Clean	`Cc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1`
ZINC481639	0.582	325.3 Da LogP 1.51 TPSA 89.3	✓ Ro5	✓ Clean	`Cc1ccn2nc(S(=O)(=O)Nc3c(F)cccc3F)nc2n1`
ZINC154232	0.578	277.2 Da LogP 1.38 TPSA 103.7	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccnc2C(=O)O)n1`
ZINC13398039	0.577	234.2 Da LogP -0.38 TPSA 121.1	✓ Ro5	✓ Clean	`CC(C)OC(=O)C[C@](O)(CC(=O)O)C(=O)O`
ZINC2528012	0.577	234.2 Da LogP -0.38 TPSA 121.1	✓ Ro5	✓ Clean	`CC(C)OC(=O)C[C@@](O)(CC(=O)O)C(=O)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.