Protein profile

VK055_0327

pyruvate kinase

Genome: KpATCC43816

Gene: pyk2 AIK78953.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GUU1

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Amino acids 470

Annotations 9

Features 41

PDB binders 11

Druggability 0.505

Overview

Basic information about this protein and its source genome.

Accession: VK055_0327
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: pyk2 AIK78953.1
Status: annotated
Amino acids: 470
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 (%): 56.41
Human E-value: 7.25e-09
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 94.894
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 95.48

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 0.505

Structure A0A0H3GUU1

Pocket Pocket 14

P2Rank 0.839

Structure A0A0H3GUU1

Pocket Pocket 1

ColabFold model

FPocket 0.506 · Pocket 12

P2Rank 0.854 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 347 / 4744 genomes with a hit

Normalized 0.073

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 8 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.
GO:0006950 Any process that results in a change in state or activity of a cell or an organism (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of a disturbance in organismal or cellular homeostasis, usually, but not necessarily, exogenous (e.g. temperature, humidity, ionizing radiation).

Sequence Features

Domain/signature hits from InterPro and related databases.

41 records

Show feature table

Start	End	DB	Term	Name
2	452	PANTHER	PTHR11817	PYRUVATE KINASE
2	452	InterPro	IPR001697	Pyruvate kinase
4	332	Gene3D	G3DSA:3.20.20.60	-
4	332	InterPro	IPR040442	Pyruvate kinase-like domain superfamily
336	466	Gene3D	G3DSA:3.40.1380.20	-
336	466	InterPro	IPR036918	Pyruvate kinase, C-terminal domain superfamily
155	335	FunFam	G3DSA:3.20.20.60:FF:000001	Pyruvate kinase
2	469	NCBIfam	TIGR01064	pyruvate kinase
2	469	InterPro	IPR001697	Pyruvate kinase
70	166	SUPERFAMILY	SSF50800	PK beta-barrel domain-like
70	166	InterPro	IPR011037	Pyruvate kinase-like, insert domain superfamily
215	227	ProSitePatterns	PS00110	Pyruvate kinase active site signature.
215	227	InterPro	IPR018209	Pyruvate kinase, active site
70	168	FunFam	G3DSA:2.40.33.10:FF:000001	Pyruvate kinase
1	339	SUPERFAMILY	SSF51621	Phosphoenolpyruvate/pyruvate domain
1	339	InterPro	IPR015813	Pyruvate/Phosphoenolpyruvate kinase-like domain superfamily
336	466	FunFam	G3DSA:3.40.1380.20:FF:000003	Pyruvate kinase
1	341	Pfam	PF00224	Pyruvate kinase, barrel domain
1	341	InterPro	IPR015793	Pyruvate kinase, barrel
1	470	CDD	cd00288	Pyruvate_Kinase
1	470	InterPro	IPR001697	Pyruvate kinase
356	468	Pfam	PF02887	Pyruvate kinase, alpha/beta domain
356	468	InterPro	IPR015795	Pyruvate kinase, C-terminal
323	469	SUPERFAMILY	SSF52935	PK C-terminal domain-like
323	469	InterPro	IPR036918	Pyruvate kinase, C-terminal domain superfamily
59	75	PRINTS	PR01050	Pyruvate kinase family signature
59	75	InterPro	IPR001697	Pyruvate kinase
186	200	PRINTS	PR01050	Pyruvate kinase family signature
186	200	InterPro	IPR001697	Pyruvate kinase
244	268	PRINTS	PR01050	Pyruvate kinase family signature
244	268	InterPro	IPR001697	Pyruvate kinase
294	312	PRINTS	PR01050	Pyruvate kinase family signature
294	312	InterPro	IPR001697	Pyruvate kinase
313	329	PRINTS	PR01050	Pyruvate kinase family signature
313	329	InterPro	IPR001697	Pyruvate kinase
217	243	PRINTS	PR01050	Pyruvate kinase family signature
217	243	InterPro	IPR001697	Pyruvate kinase
269	293	PRINTS	PR01050	Pyruvate kinase family signature
269	293	InterPro	IPR001697	Pyruvate kinase
71	167	Gene3D	G3DSA:2.40.33.10	-
71	167	InterPro	IPR015806	Pyruvate kinase, insert domain superfamily

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_A0A0H3GUU1	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_0327	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
14				0.505
24				0.403
3				0.204

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	13.05	0.672
2	3.13	0.106
3	2.27	0.057
4	1.6	0.025

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				0.506

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	15.01	0.742
2	3.45	0.125
3	3.02	0.099
4	2.74	0.083
5	1.85	0.036

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.

129 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…`
7Y0	5X1W	P14618	620.3 Da LogP 5.60 TPSA 102.2	2 viol.	✓ Clean	`Cn1cc(cc1C(=O)NCCNC(=O)c2cc(cn2C)C(=O)c3cccc(c3…`
B3P	6B6U	P14618	282.3 Da LogP -4.01 TPSA 145.4	1 viol.	✓ Clean	`C(CNC(CO)(CO)CO)CNC(CO)(CO)CO`
ETE	2G50	P11974	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
FBP	5X0I	P14618	340.1 Da LogP -2.99 TPSA 203.4	1 viol.	✓ Clean	`C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)…`
FLC	6NN7	P30613-2	189.1 Da LogP -5.25 TPSA 140.6	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O`
MLI	4QG8	P14618	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
NZT	4G1N	P14618	474.5 Da LogP 2.79 TPSA 108.4	✓ Ro5	✓ Clean	`c1cc2cccnc2c(c1)S(=O)(=O)Nc3ccc(cc3)C(=O)N4CCN(…`
OXL	1A49	P11974	88.0 Da LogP -3.51 TPSA 80.3	✓ Ro5	✓ Clean	`C(=O)(C(=O)[O-])[O-]`
PEQ	1AQF	P11974	170.1 Da LogP -0.43 TPSA 104.1	✓ Ro5	✓ Clean	`C[C@@H](C(=O)O)OP(=O)(O)O`
PYR	1F3W	P11974	88.1 Da LogP -0.34 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)C(=O)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`
CHEMBL4071498	P14618	8.49	606.3 Da LogP 5.56 TPSA 102.2	2 viol.	✓ Clean	`Cn1cc(C(=O)c2cccc(Cl)c2Cl)cc1C(=O)NCNC(=O)c1cc(…`
CHEMBL76232	P14618	8.30	147.1 Da LogP -0.74 TPSA 100.6	✓ Ro5	✓ Clean	`N[C@H](CCC(=O)O)C(=O)O`
CHEMBL168461	P14618	8.10	191.3 Da LogP -0.58 TPSA 101.7	✓ Ro5	✓ Clean	`N/C(S)=N/CCC[C@@H](N)C(=O)O`
CHEMBL1094	P14618	8.00	238.2 Da LogP 0.96 TPSA 104.6	✓ Ro5	✓ Clean	`NC(=O)OCC(COC(N)=O)c1ccccc1`
CHEMBL3335791	P14618	8.00	502.6 Da LogP 4.01 TPSA 91.8	1 viol.	✓ Clean	`COc1ccccc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4ccc…`
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…`
CHEMBL4299940	P14618	7.70	450.6 Da LogP 3.20 TPSA 82.6	✓ Ro5	✓ Clean	`O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC…`
P6F	P14618	7.64	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`C([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)OP(…`
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…`
CHEMBL1355710	P14618	7.50	199.6 Da LogP 1.29 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@H](Cc1ccc(Cl)cc1)C(=O)O`
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`
CHEMBL5179096	P14618	7.25	562.7 Da LogP 5.54 TPSA 92.3	2 viol.	✓ Clean	`O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(C(…`
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`
CHEMBL1091056	P14618	7.07	473.5 Da LogP 2.58 TPSA 87.7	✓ Ro5	✓ Clean	`Cc1nc2cc(S(=O)(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)C…`
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`
CHEMBL1348360	P14618	6.95	491.6 Da LogP 3.44 TPSA 109.5	✓ Ro5	✓ Clean	`COc1ccccc1CNC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12…`
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`
CHEMBL1386652	P14618	6.70	482.6 Da LogP 3.12 TPSA 73.8	✓ Ro5	✓ Clean	`O=C(C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1)N1CCN(c2c…`
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`
CHEMBL1256516	P14618	6.40	213.2 Da LogP -0.24 TPSA 124.0	✓ Ro5	Alert	`N[C@@H](Cc1cc(O)c(O)cc1O)C(=O)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`
CHEMBL4164653	P14618	6.28	508.7 Da LogP 4.11 TPSA 95.4	1 viol.	✓ Clean	`O=S(=O)(Nc1ccc(C2(O)CSC(=S)N2Cc2cccnc2)cc1)c1cc…`
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`
CHEMBL5618275	P14618	6.17	574.5 Da LogP 4.62 TPSA 88.2	1 viol.	✓ Clean	`CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)N2CCN(c3ccc…`
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`
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`
CHEMBL1588121	P14618	6.00	329.4 Da LogP 2.51 TPSA 65.6	✓ Ro5	✓ Clean	`CCOC(=O)N1CCN(C(C)C(=O)c2c[nH]c3ccccc23)CC1`

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
ZINC11680412	1.000	340.1 Da LogP -2.99 TPSA 203.4	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@H](O)[…`
ZINC11680415	1.000	340.1 Da LogP -2.99 TPSA 203.4	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@H](O)[…`
ZINC12502210	1.000	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@H](O)[C@H](O)[C@@H](O)COP(=O…`
ZINC12502212	1.000	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@H](O)[C@H](O)[C@H](O)COP(=O)…`
ZINC12502214	1.000	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H](O)COP(=…`
ZINC12502216	1.000	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@H](O)[C@@H](O)[C@H](O)COP(=O…`
ZINC140430983	1.000	450.6 Da LogP 3.20 TPSA 82.6	✓ Ro5	✓ Clean	`O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC…`
ZINC1530803	1.000	238.2 Da LogP 0.96 TPSA 104.6	✓ Ro5	✓ Clean	`NC(=O)OCC(COC(N)=O)c1ccccc1`
ZINC1580161	1.000	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	1.000	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	1.000	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC2012718	1.000	213.2 Da LogP -0.24 TPSA 124.0	✓ Ro5	Alert	`N[C@@H](Cc1cc(O)c(O)cc1O)C(=O)O`
ZINC2140959	1.000	213.2 Da LogP -0.24 TPSA 124.0	✓ Ro5	Alert	`N[C@H](Cc1cc(O)c(O)cc1O)C(=O)O`
ZINC34317654	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC35851503	1.000	329.4 Da LogP 2.51 TPSA 65.6	✓ Ro5	✓ Clean	`CCOC(=O)N1CCN([C@@H](C)C(=O)c2c[nH]c3ccccc23)CC1`
ZINC35851504	1.000	329.4 Da LogP 2.51 TPSA 65.6	✓ Ro5	✓ Clean	`CCOC(=O)N1CCN([C@H](C)C(=O)c2c[nH]c3ccccc23)CC1`
ZINC3869914	1.000	340.1 Da LogP -2.99 TPSA 203.4	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O…`
ZINC3869915	1.000	340.1 Da LogP -2.99 TPSA 203.4	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](…`
ZINC3869916	1.000	340.1 Da LogP -2.99 TPSA 203.4	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O…`
ZINC3869917	1.000	340.1 Da LogP -2.99 TPSA 203.4	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](…`
ZINC4096694	1.000	340.1 Da LogP -2.99 TPSA 203.4	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)…`
ZINC44076059	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4521259	1.000	282.3 Da LogP -4.01 TPSA 145.4	1 viol.	✓ Clean	`OCC(CO)(CO)NCCCNC(CO)(CO)CO`
ZINC4523251	1.000	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H](O)COP(…`
ZINC4523255	1.000	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@@H](O)[C@@H](O)[C@H](O)COP(=…`
ZINC4523257	1.000	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H](O)COP(=…`
ZINC4523259	1.000	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O…`
ZINC5210101	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5997860	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC8692201	1.000	491.6 Da LogP 3.44 TPSA 109.5	✓ Ro5	✓ Clean	`COc1ccccc1CNC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12…`
ZINC44284603	0.893	275.7 Da LogP 2.96 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@@H](Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O`
ZINC44284605	0.893	275.7 Da LogP 2.96 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@H](Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=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`
ZINC8774478	0.800	491.6 Da LogP 3.44 TPSA 109.5	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)N…`
ZINC1391030	0.795	311.2 Da LogP 2.92 TPSA 51.1	✓ Ro5	✓ Clean	`CNC(=O)c1cc(C(=O)c2cccc(Cl)c2Cl)cn1C`
ZINC3870277	0.793	310.1 Da LogP -2.50 TPSA 191.0	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC3297221	0.790	461.5 Da LogP 3.43 TPSA 100.3	✓ Ro5	✓ Clean	`O=C(COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs…`
ZINC3240648	0.785	477.5 Da LogP 3.76 TPSA 109.5	✓ Ro5	✓ Clean	`COc1ccccc1NC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)…`
ZINC113264413	0.778	317.4 Da LogP 3.98 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@@H](Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)O`
ZINC113264415	0.778	317.4 Da LogP 3.98 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@H](Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)O`
ZINC2244337	0.778	241.3 Da LogP 2.31 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O`
ZINC2244338	0.778	241.3 Da LogP 2.31 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O`
ZINC100351924	0.771	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@](O)(CO)[C@@H](O)[C@H]1O`
ZINC12504372	0.771	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O`
ZINC138814335	0.771	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@](O)(CO)[C@H](O)[C@H]1O`
ZINC1532531	0.771	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@](O)(CO)[C@H](O)[C@H]1O`
ZINC1532847	0.771	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@](O)(CO)[C@H](O)[C@@H]1O`
ZINC3869912	0.771	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O`
ZINC56874962	0.771	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@](O)(CO)[C@H](O)[C@@H]1O`

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.