Protein profile

VK055_0078

pyruvate kinase

Genome: KpATCC43816

Gene: AIK78706.1 pyk Structure source: AlphaFold + ColabFold UniProt A0A0H3GRZ9

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Amino acids 480

Annotations 8

Features 40

PDB binders 10

Druggability 0.537

Overview

Basic information about this protein and its source genome.

Accession: VK055_0078
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK78706.1 pyk
Status: annotated
Amino acids: 480
Structure source: AlphaFold + ColabFold

2.7.1.40

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:0030955 Binding to a potassium ion (K+). GO:0004743 Catalysis of the reaction: ADP + H+ + phosphoenolpyruvate = ATP + pyruvate. GO:0000287 Binding to a magnesium (Mg) ion. GO:0006096 The chemical reactions and pathways resulting in the breakdown of a carbohydrate into pyruvate, with the concomitant production of a small amount of ATP and the reduction of NAD(P) to NAD(P)H. Glycolysis begins with the metabolism of a carbohydrate to generate products that can enter the pathway and ends with the production of pyruvate. Pyruvate may be converted to acetyl-coenzyme A, ethanol, lactate, or other small molecules. GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 50.0
Human E-value: 5.61e-06
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 76.875
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 94.37

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 0.537

Structure A0A0H3GRZ9

Pocket Pocket 18

P2Rank 0.828

Structure A0A0H3GRZ9

Pocket Pocket 1

ColabFold model

FPocket 0.516 · Pocket 12

P2Rank 0.662 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 179 / 4744 genomes with a hit

Normalized 0.038

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 7 GO

Enzyme Commission (EC)

2.7.1.40

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:0030955 Binding to a potassium ion (K+).
GO:0004743 Catalysis of the reaction: ADP + H+ + phosphoenolpyruvate = ATP + pyruvate.
GO:0000287 Binding to a magnesium (Mg) ion.
GO:0006096 The chemical reactions and pathways resulting in the breakdown of a carbohydrate into pyruvate, with the concomitant production of a small amount of ATP and the reduction of NAD(P) to NAD(P)H. Glycolysis begins with the metabolism of a carbohydrate to generate products that can enter the pathway and ends with the production of pyruvate. Pyruvate may be converted to acetyl-coenzyme A, ethanol, lactate, or other small molecules.
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0016301 Catalysis of the transfer of a phosphate group, usually from ATP, to a substrate molecule.

Sequence Features

Domain/signature hits from InterPro and related databases.

40 records

Show feature table

Start	End	DB	Term	Name
218	230	ProSitePatterns	PS00110	Pyruvate kinase active site signature.
218	230	InterPro	IPR018209	Pyruvate kinase, active site
3	459	PANTHER	PTHR11817	PYRUVATE KINASE
3	459	InterPro	IPR001697	Pyruvate kinase
329	479	SUPERFAMILY	SSF52935	PK C-terminal domain-like
329	479	InterPro	IPR036918	Pyruvate kinase, C-terminal domain superfamily
345	478	FunFam	G3DSA:3.40.1380.20:FF:000004	Pyruvate kinase
8	338	Gene3D	G3DSA:3.20.20.60	-
8	338	InterPro	IPR040442	Pyruvate kinase-like domain superfamily
363	477	Pfam	PF02887	Pyruvate kinase, alpha/beta domain
363	477	InterPro	IPR015795	Pyruvate kinase, C-terminal
341	478	Gene3D	G3DSA:3.40.1380.20	-
341	478	InterPro	IPR036918	Pyruvate kinase, C-terminal domain superfamily
6	344	Pfam	PF00224	Pyruvate kinase, barrel domain
6	344	InterPro	IPR015793	Pyruvate kinase, barrel
4	344	SUPERFAMILY	SSF51621	Phosphoenolpyruvate/pyruvate domain
4	344	InterPro	IPR015813	Pyruvate/Phosphoenolpyruvate kinase-like domain superfamily
75	171	FunFam	G3DSA:2.40.33.10:FF:000002	Pyruvate kinase
74	168	SUPERFAMILY	SSF50800	PK beta-barrel domain-like
74	168	InterPro	IPR011037	Pyruvate kinase-like, insert domain superfamily
5	479	CDD	cd00288	Pyruvate_Kinase
5	479	InterPro	IPR001697	Pyruvate kinase
75	171	Gene3D	G3DSA:2.40.33.10	-
75	171	InterPro	IPR015806	Pyruvate kinase, insert domain superfamily
300	318	PRINTS	PR01050	Pyruvate kinase family signature
300	318	InterPro	IPR001697	Pyruvate kinase
319	335	PRINTS	PR01050	Pyruvate kinase family signature
319	335	InterPro	IPR001697	Pyruvate kinase
223	249	PRINTS	PR01050	Pyruvate kinase family signature
223	249	InterPro	IPR001697	Pyruvate kinase
275	299	PRINTS	PR01050	Pyruvate kinase family signature
275	299	InterPro	IPR001697	Pyruvate kinase
63	79	PRINTS	PR01050	Pyruvate kinase family signature
63	79	InterPro	IPR001697	Pyruvate kinase
250	274	PRINTS	PR01050	Pyruvate kinase family signature
250	274	InterPro	IPR001697	Pyruvate kinase
190	204	PRINTS	PR01050	Pyruvate kinase family signature
190	204	InterPro	IPR001697	Pyruvate kinase
6	479	NCBIfam	TIGR01064	pyruvate kinase
6	479	InterPro	IPR001697	Pyruvate kinase

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_A0A0H3GRZ9	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_0078	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
18				0.537

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	13.35	0.683
2	3.29	0.115
3	3.19	0.109

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
12				0.516

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	8.57	0.458
2	3.66	0.138
3	2.08	0.047
4	0.99	0.005

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.

114 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
09C	3T07	Q6GG09	488.2 Da LogP 4.68 TPSA 72.7	✓ Ro5	✓ Clean	`c1cc2c(cc1Br)[nH]cc2[C@H]3C(=O)NCC(N3)c4c[nH]c5…`
LSA	3SRK	Q27686	183.2 Da LogP 0.12 TPSA 63.2	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NS2(=O)=O`
OXL	5WS8	P9WKE5	88.0 Da LogP -3.51 TPSA 80.3	✓ Ro5	✓ Clean	`C(=O)(C(=O)[O-])[O-]`
PTK	3IS4	Q27686	522.5 Da LogP 1.57 TPSA 217.5	1 viol.	✓ Clean	`c1cc2c(cc(c3c2c4c1c(cc(c4cc3)S(=O)(=O)O)S(=O)(=…`
QV6	3QV6	Q27686	620.7 Da LogP 5.98 TPSA 166.9	2 viol.	Alert	`Cc1cc(c(cc1Nc2ccc(c3c2C(=O)c4ccccc4C3=O)Nc5c(cc…`
QV7	3QV7	Q27686	672.7 Da LogP 4.36 TPSA 287.1	2 viol.	Alert	`c1cc(ccc1/N=N/c2ccc(c(c2)S(=O)(=O)O)/N=N/c3c4cc…`
QV8	3QV7	Q27686	379.4 Da LogP 3.45 TPSA 100.5	✓ Ro5	Alert	`c1ccc(cc1)Nc2cc(cc3c2C(=O)c4ccccc4C3=O)S(=O)(=O…`
R5P	6ITO	P9WKE5	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`C(C(C(C(C=O)O)O)O)OP(=O)(O)O`
S62	3QV8	Q27686	295.3 Da LogP 0.79 TPSA 121.6	✓ Ro5	✓ Clean	`c1cc2c(cc1S(=O)(=O)O)nc(s2)S(=O)(=O)O`
SVR	3PP7	Q27686	1297.3 Da LogP 6.74 TPSA 483.7	4 viol.	✓ Clean	`Cc1ccc(cc1NC(=O)c2cccc(c2)NC(=O)Nc3cccc(c3)C(=O…`

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
CHEMBL3897760	Q6GG09	8.52	428.1 Da LogP 4.78 TPSA 62.2	✓ Ro5	✓ Clean	`O=C(Nc1nc2ccc(Br)cc2s1)c1cc(Br)ccc1O`
CHEMBL3952026	Q6GG09	7.96	411.1 Da LogP 4.05 TPSA 78.0	✓ Ro5	✓ Clean	`O=C(Nc1nc2cc(Br)ccc2[nH]1)c1cc(Br)ccc1O`
CHEMBL2206712	Q6GG09	7.82	426.2 Da LogP 4.21 TPSA 77.5	✓ Ro5	✓ Clean	`C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2c(F)c(F)c(F)cc2…`
CHEMBL541209	Q6GG09	7.80	488.2 Da LogP 4.68 TPSA 72.7	✓ Ro5	✓ Clean	`O=C1NC[C@@H](c2c[nH]c3cc(Br)ccc23)N[C@H]1c1c[nH…`
CHEMBL2206719	Q6GG09	7.77	465.1 Da LogP 4.56 TPSA 66.6	✓ Ro5	✓ Clean	`CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2ccc(Br)cc2n1C`
CHEMBL2206157	Q6GG09	7.75	436.3 Da LogP 5.33 TPSA 77.5	1 viol.	Alert	`CC/C(=N\NC(=O)c1cc2ccccc2cc1O)c1cc2cc(Br)ccc2[n…`
CHEMBL2206709	Q6GG09	7.70	408.2 Da LogP 4.07 TPSA 77.5	✓ Ro5	✓ Clean	`C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2cc(F)c(F)cc2[nH…`
CHEMBL2206708	Q6GG09	7.62	451.1 Da LogP 4.55 TPSA 77.5	✓ Ro5	✓ Clean	`C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2ccc(Br)cc2[nH]1`
CHEMBL2206710	Q6GG09	7.62	408.2 Da LogP 4.07 TPSA 77.5	✓ Ro5	✓ Clean	`C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2c(F)c(F)ccc2[nH…`
CHEMBL2206155	Q6GG09	7.58	422.3 Da LogP 4.94 TPSA 77.5	✓ Ro5	Alert	`C/C(=N\NC(=O)c1cc2ccccc2cc1O)c1cc2cc(Br)ccc2[nH…`
CHEMBL2206154	Q6GG09	7.38	343.4 Da LogP 4.18 TPSA 77.5	✓ Ro5	Alert	`C/C(=N\NC(=O)c1cc2ccccc2cc1O)c1cc2ccccc2[nH]1`
CHEMBL2206703	Q6GG09	7.37	498.1 Da LogP 4.39 TPSA 77.5	✓ Ro5	✓ Clean	`C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2cc(I)ccc2[nH]1`
CHEMBL2206141	Q6GG09	7.31	465.1 Da LogP 4.94 TPSA 77.5	✓ Ro5	✓ Clean	`CC/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2cc(Br)ccc2[nH]1`
CHEMBL2206702	Q6GG09	7.31	451.1 Da LogP 4.55 TPSA 77.5	✓ Ro5	✓ Clean	`C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2cc(Br)ccc2[nH]1`
CHEMBL2206725	Q6GG09	7.31	390.2 Da LogP 3.93 TPSA 77.5	✓ Ro5	✓ Clean	`C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2cc(F)ccc2[nH]1`
CHEMBL2206726	Q6GG09	7.28	406.7 Da LogP 4.44 TPSA 77.5	✓ Ro5	✓ Clean	`C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2cc(Cl)ccc2[nH]1`
CHEMBL2206722	Q6GG09	7.26	440.2 Da LogP 4.22 TPSA 66.6	✓ Ro5	✓ Clean	`CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2c(F)c(F)c(F)cc2n1C`
CHEMBL2206720	Q6GG09	7.21	422.2 Da LogP 4.08 TPSA 66.6	✓ Ro5	✓ Clean	`CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(F)c(F)cc2n1C`
CHEMBL2206174	Q6GG09	7.20	400.3 Da LogP 4.48 TPSA 66.5	✓ Ro5	✓ Clean	`CCOc1ccc(Br)cc1C(=O)N/N=C(\C)c1cc2ccccc2[nH]1`
CHEMBL2206176	Q6GG09	7.19	410.3 Da LogP 4.10 TPSA 66.5	✓ Ro5	✓ Clean	`C#CCOc1ccccc1C(=O)N/N=C(\C)c1cc2cc(Br)ccc2[nH]1`
CHEMBL2206177	Q6GG09	7.13	451.1 Da LogP 4.55 TPSA 77.5	✓ Ro5	✓ Clean	`C/C(=N\NC(=O)c1cc(Br)cc(Br)c1O)c1cc2ccccc2[nH]1`
CHEMBL2206159	Q6GG09	7.10	450.3 Da LogP 5.34 TPSA 66.6	1 viol.	Alert	`CCC(=NNC(=O)c1cc2ccccc2cc1O)c1cc2cc(Br)ccc2n1C`
CHEMBL2206724	Q6GG09	7.07	372.2 Da LogP 3.79 TPSA 77.5	✓ Ro5	✓ Clean	`C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2ccccc2[nH]1`
I30	Q6GG09	7.04	373.2 Da LogP 3.19 TPSA 90.4	✓ Ro5	✓ Clean	`C/C(=N\NC(=O)c1cc(ccc1O)Br)/c2[nH]c3ccccc3n2`
CHEMBL3903225	Q6GG09	6.99	351.0 Da LogP 5.36 TPSA 15.8	1 viol.	✓ Clean	`Brc1ccc(-c2c[nH]c3cc(Br)ccc23)cc1`
CHEMBL2206158	Q6GG09	6.94	436.3 Da LogP 4.95 TPSA 66.6	✓ Ro5	Alert	`CC(=NNC(=O)c1cc2ccccc2cc1O)c1cc2cc(Br)ccc2n1C`
CHEMBL2206139	Q6GG09	6.90	386.2 Da LogP 4.18 TPSA 77.5	✓ Ro5	✓ Clean	`CC/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2ccccc2[nH]1`
CHEMBL2206716	Q6GG09	6.84	465.1 Da LogP 4.56 TPSA 66.6	✓ Ro5	✓ Clean	`CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(Br)ccc2n1C`
CHEMBL2206721	Q6GG09	6.84	422.2 Da LogP 4.08 TPSA 66.6	✓ Ro5	✓ Clean	`CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2c(F)c(F)ccc2n1C`
CHEMBL2206171	Q6GG09	6.82	419.2 Da LogP 3.63 TPSA 77.5	✓ Ro5	✓ Clean	`C/C(=N\NC(=O)c1cc(I)ccc1O)c1cc2ccccc2[nH]1`
CHEMBL2206142	Q6GG09	6.78	479.2 Da LogP 4.95 TPSA 66.6	✓ Ro5	✓ Clean	`CCC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(Br)ccc2n1C`
CHEMBL2206714	Q6GG09	6.78	404.2 Da LogP 3.94 TPSA 66.6	✓ Ro5	✓ Clean	`CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(F)ccc2n1C`
CHEMBL2206706	Q6GG09	6.75	402.2 Da LogP 3.80 TPSA 86.7	✓ Ro5	✓ Clean	`COc1ccc2[nH]c(/C(C)=N/NC(=O)c3cc(Br)ccc3O)cc2c1`
CHEMBL2206173	Q6GG09	6.74	386.2 Da LogP 4.09 TPSA 66.5	✓ Ro5	✓ Clean	`COc1ccc(Br)cc1C(=O)N/N=C(\C)c1cc2ccccc2[nH]1`
CHEMBL2206705	Q6GG09	6.67	388.2 Da LogP 3.50 TPSA 97.7	✓ Ro5	✓ Clean	`C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2cc(O)ccc2[nH]1`
CHEMBL2206162	Q6GG09	6.65	390.3 Da LogP 3.92 TPSA 74.6	✓ Ro5	✓ Clean	`CC(=NNC(=O)c1cc(Br)ccc1O)c1nc2ccccc2s1`
CHEMBL2206165	Q6GG09	6.64	387.2 Da LogP 3.20 TPSA 79.5	✓ Ro5	✓ Clean	`CC(=NNC(=O)c1cc(Br)ccc1O)c1nc2ccccc2n1C`
CHEMBL2206715	Q6GG09	6.64	420.7 Da LogP 4.45 TPSA 66.6	✓ Ro5	✓ Clean	`CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(Cl)ccc2n1C`
CHEMBL2206175	Q6GG09	6.60	430.3 Da LogP 4.46 TPSA 75.7	✓ Ro5	✓ Clean	`CCOCOc1ccccc1C(=O)N/N=C(\C)c1cc2cc(Br)ccc2[nH]1`
CHEMBL2206723	Q6GG09	6.54	389.3 Da LogP 4.52 TPSA 61.7	✓ Ro5	✓ Clean	`C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2ccccc2s1`
CHEMBL2206180	Q6GG09	6.49	402.2 Da LogP 3.80 TPSA 86.7	✓ Ro5	✓ Clean	`COc1cc(O)c(C(=O)N/N=C(\C)c2cc3ccccc3[nH]2)cc1Br`
CHEMBL3924040	Q6GG09	6.46	342.2 Da LogP 4.53 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(/C=C/c1cc2ccc(Br)cc2[nH]1)c1ccccc1O`
CHEMBL2206713	Q6GG09	6.42	386.2 Da LogP 3.80 TPSA 66.6	✓ Ro5	✓ Clean	`CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2ccccc2n1C`
CHEMBL216504	Q27686	6.40	1162.9 Da LogP -16.41 TPSA 442.5	2 viol.	✓ Clean	`O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O…`
CHEMBL2206140	Q6GG09	6.35	372.2 Da LogP 3.70 TPSA 66.5	✓ Ro5	✓ Clean	`COc1ccc(Br)cc1C(=O)N/N=C/c1cc2ccccc2[nH]1`
CHEMBL2206151	Q6GG09	6.35	434.3 Da LogP 4.82 TPSA 77.5	✓ Ro5	✓ Clean	`O=C(NN=C(c1ccccc1)c1cc2ccccc2[nH]1)c1cc(Br)ccc1O`
CHEMBL2206144	Q6GG09	6.34	400.3 Da LogP 4.19 TPSA 66.6	✓ Ro5	✓ Clean	`CCC(=NNC(=O)c1cc(Br)ccc1O)c1cc2ccccc2n1C`
CHEMBL2206181	Q6GG09	6.32	433.2 Da LogP 3.64 TPSA 66.6	✓ Ro5	✓ Clean	`CC(=NNC(=O)c1cc(I)ccc1O)c1cc2ccccc2n1C`
CHEMBL3932979	Q6GG09	6.26	342.2 Da LogP 4.53 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(/C=C/c1cc2ccccc2[nH]1)c1ccc(Br)cc1O`
CHEMBL2206718	Q6GG09	6.10	416.3 Da LogP 3.81 TPSA 75.8	✓ Ro5	✓ Clean	`COc1ccc2c(c1)cc(C(C)=NNC(=O)c1cc(Br)ccc1O)n2C`
CHEMBL413376	Q27686	6.10	1429.2 Da LogP -13.29 TPSA 500.7	3 viol.	✓ Clean	`Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)…`
CHEMBL2206183	Q6GG09	6.08	416.3 Da LogP 3.81 TPSA 75.8	✓ Ro5	✓ Clean	`COc1cc(O)c(C(=O)NN=C(C)c2cc3ccccc3n2C)cc1Br`
CHEMBL2206701	Q6GG09	6.06	358.2 Da LogP 3.40 TPSA 77.5	✓ Ro5	✓ Clean	`O=C(N/N=C/c1cc2ccccc2[nH]1)c1cc(Br)ccc1O`
CHEMBL3339205	Q6GG09	6.05	305.3 Da LogP 4.34 TPSA 74.7	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc2c(CCc3c[nH]c4ccccc34)c[nH]c2c1`

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
ZINC1530556	1.000	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O`
ZINC1714720	1.000	295.3 Da LogP 0.79 TPSA 121.6	✓ Ro5	✓ Clean	`O=S(=O)(O)c1ccc2sc(S(=O)(=O)O)nc2c1`
ZINC22116391	1.000	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC3606137	1.000	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC3869426	1.000	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O`
ZINC8551307	1.000	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O`
ZINC8551308	1.000	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O`
ZINC100033330	0.889	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O`
ZINC100067275	0.889	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC100889630	0.889	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O`
ZINC104861723	0.889	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O…`
ZINC12503760	0.889	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O`
ZINC12503763	0.889	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O`
ZINC19850142	0.889	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC2508229	0.889	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC4545927	0.889	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(…`
ZINC4545928	0.889	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O…`
ZINC4545929	0.889	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COP(=O)(O…`
ZINC8997494	0.833	349.2 Da LogP 4.02 TPSA 62.2	✓ Ro5	✓ Clean	`O=C(Nc1nc2ccc(Br)cc2s1)c1ccccc1O`
ZINC408136	0.814	332.2 Da LogP 3.28 TPSA 78.0	✓ Ro5	✓ Clean	`O=C(Nc1nc2ccccc2[nH]1)c1cc(Br)ccc1O`
ZINC2570006	0.792	394.4 Da LogP 2.49 TPSA 149.2	✓ Ro5	✓ Clean	`O=S(=O)(O)c1cc(S(=O)(=O)O)c2ccc3c(O)cc(O)c4ccc1…`
ZINC3594314	0.792	458.4 Da LogP 2.03 TPSA 183.3	✓ Ro5	✓ Clean	`O=S(=O)(O)c1cc(O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O…`
ZINC1532601	0.778	200.1 Da LogP -1.98 TPSA 124.3	✓ Ro5	✓ Clean	`O=C[C@@H](O)[C@H](O)COP(=O)(O)O`
ZINC32786787	0.778	200.1 Da LogP -1.98 TPSA 124.3	✓ Ro5	✓ Clean	`O=C[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC2568334	0.760	457.5 Da LogP 1.91 TPSA 189.1	✓ Ro5	✓ Clean	`Nc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O…`
ZINC100018408	0.756	263.3 Da LogP 3.77 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(/C=C\c1cc2ccccc2[nH]1)c1ccccc1O`
ZINC13227035	0.756	263.3 Da LogP 3.77 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(/C=C/c1cc2ccccc2[nH]1)c1ccccc1O`
ZINC17303078	0.745	408.4 Da LogP 3.45 TPSA 153.7	✓ Ro5	Alert	`O=S(=O)(O)c1ccc2c(/N=N\c3ccccc3)c(O)c(S(=O)(=O)…`
ZINC4268073	0.745	408.4 Da LogP 3.45 TPSA 153.7	✓ Ro5	Alert	`O=S(=O)(O)c1ccc2c(/N=N/c3ccccc3)c(O)c(S(=O)(=O)…`
ZINC17302774	0.729	426.4 Da LogP 3.59 TPSA 153.7	✓ Ro5	Alert	`O=S(=O)(O)c1ccc2c(/N=N\c3ccc(F)cc3)c(O)c(S(=O)(…`
ZINC4803977	0.729	426.4 Da LogP 3.59 TPSA 153.7	✓ Ro5	Alert	`O=S(=O)(O)c1ccc2c(/N=N/c3ccc(F)cc3)c(O)c(S(=O)(…`
ZINC3302470	0.723	363.2 Da LogP 4.33 TPSA 62.2	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)Nc2nc3ccc(Br)cc3s2)c(O)c1`
ZINC12405051	0.706	436.5 Da LogP 4.07 TPSA 153.7	✓ Ro5	Alert	`Cc1ccc(/N=N\c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O…`
ZINC253388119	0.706	436.5 Da LogP 4.07 TPSA 153.7	✓ Ro5	Alert	`Cc1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c…`
ZINC3861456	0.706	436.5 Da LogP 4.07 TPSA 153.7	✓ Ro5	Alert	`Cc1ccc(/N=N/c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O…`
ZINC102262487	0.700	450.5 Da LogP 4.38 TPSA 153.7	✓ Ro5	Alert	`Cc1cc(C)c(/N=N\c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=…`
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`
ZINC256081062	0.700	450.5 Da LogP 4.38 TPSA 153.7	✓ Ro5	Alert	`Cc1cc(C)c(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)…`
ZINC4416666	0.700	450.5 Da LogP 4.38 TPSA 153.7	✓ Ro5	Alert	`Cc1cc(C)c(/N=N/c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=…`
ZINC1514065	0.696	367.7 Da LogP 4.96 TPSA 42.0	✓ Ro5	✓ Clean	`O=C(Nc1nc2ccc(Br)cc2s1)c1ccccc1Cl`
ZINC2031300	0.690	219.2 Da LogP 1.97 TPSA 85.0	✓ Ro5	✓ Clean	`NCCCc1c[nH]c2cc([N+](=O)[O-])ccc12`
ZINC102972421	0.686	453.4 Da LogP 3.36 TPSA 196.8	✓ Ro5	Alert	`O=[N+]([O-])c1ccc(/N=N\c2c(O)c(S(=O)(=O)O)cc3cc…`
ZINC104366767	0.686	422.4 Da LogP 3.76 TPSA 153.7	✓ Ro5	Alert	`Cc1ccccc1/N=N\c1c(O)c(S(=O)(=O)O)cc2cc(S(=O)(=O…`
ZINC4804131	0.686	453.4 Da LogP 3.36 TPSA 196.8	✓ Ro5	Alert	`O=[N+]([O-])c1ccc(/N=N/c2c(O)c(S(=O)(=O)O)cc3cc…`
ZINC4804146	0.686	422.4 Da LogP 3.76 TPSA 153.7	✓ Ro5	Alert	`Cc1ccccc1/N=N/c1c(O)c(S(=O)(=O)O)cc2cc(S(=O)(=O…`
ZINC4503299	0.686	247.3 Da LogP 1.83 TPSA 67.3	✓ Ro5	✓ Clean	`O=S(=O)(O)c1ccc2sc(S)nc2c1`
ZINC190940	0.681	347.2 Da LogP 4.62 TPSA 42.0	✓ Ro5	✓ Clean	`Cc1ccccc1C(=O)Nc1nc2ccc(Br)cc2s1`
ZINC947856	0.681	351.2 Da LogP 4.45 TPSA 42.0	✓ Ro5	✓ Clean	`O=C(Nc1nc2ccc(Br)cc2s1)c1ccccc1F`
ZINC14983171	0.679	472.5 Da LogP 2.33 TPSA 172.3	✓ Ro5	✓ Clean	`COc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=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.