Protein profile

VK055_4127

phosphoglycerate kinase family protein

Genome: KpATCC43816

Gene: AIK82673.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3H2Q3

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Amino acids 382

Annotations 2

Features 36

PDB binders 4

Druggability 0.876

Overview

Basic information about this protein and its source genome.

Accession: VK055_4127
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK82673.1
Status: annotated
Amino acids: 382
Structure source: AlphaFold + ColabFold

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:0004618 Catalysis of the reaction: 3-phospho-D-glycerate + ATP = 3-phospho-D-glyceroyl phosphate + ADP + H+.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 38.424
Human E-value: 9.58e-76
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 96.335
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 96.54

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 0.876

Structure A0A0H3H2Q3

Pocket Pocket 2

P2Rank 0.613

Structure A0A0H3H2Q3

Pocket Pocket 1

ColabFold model

FPocket 0.374 · Pocket 2

P2Rank 0.545 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 304 / 4744 genomes with a hit

Normalized 0.064

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

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:0004618 Catalysis of the reaction: 3-phospho-D-glycerate + ATP = 3-phospho-D-glyceroyl phosphate + ADP + H+.

Sequence Features

Domain/signature hits from InterPro and related databases.

36 records

Show feature table

Start	End	DB	Term	Name
1	378	SUPERFAMILY	SSF53748	Phosphoglycerate kinase
1	378	InterPro	IPR036043	Phosphoglycerate kinase superfamily
2	163	FunFam	G3DSA:3.40.50.1260:FF:000002	Phosphoglycerate kinase
160	368	Gene3D	G3DSA:3.40.50.1260	-
160	368	InterPro	IPR015824	Phosphoglycerate kinase, N-terminal
3	378	Hamap	MF_00145	Phosphoglycerate kinase [pgk].
3	378	InterPro	IPR001576	Phosphoglycerate kinase
164	368	FunFam	G3DSA:3.40.50.1260:FF:000001	Phosphoglycerate kinase
181	200	PRINTS	PR00477	Phosphoglycerate kinase family signature
181	200	InterPro	IPR001576	Phosphoglycerate kinase
26	48	PRINTS	PR00477	Phosphoglycerate kinase family signature
26	48	InterPro	IPR001576	Phosphoglycerate kinase
158	180	PRINTS	PR00477	Phosphoglycerate kinase family signature
158	180	InterPro	IPR001576	Phosphoglycerate kinase
127	149	PRINTS	PR00477	Phosphoglycerate kinase family signature
127	149	InterPro	IPR001576	Phosphoglycerate kinase
298	323	PRINTS	PR00477	Phosphoglycerate kinase family signature
298	323	InterPro	IPR001576	Phosphoglycerate kinase
331	342	PRINTS	PR00477	Phosphoglycerate kinase family signature
331	342	InterPro	IPR001576	Phosphoglycerate kinase
99	114	PRINTS	PR00477	Phosphoglycerate kinase family signature
99	114	InterPro	IPR001576	Phosphoglycerate kinase
5	21	PRINTS	PR00477	Phosphoglycerate kinase family signature
5	21	InterPro	IPR001576	Phosphoglycerate kinase
354	371	PRINTS	PR00477	Phosphoglycerate kinase family signature
354	371	InterPro	IPR001576	Phosphoglycerate kinase
1	368	Pfam	PF00162	Phosphoglycerate kinase
1	368	InterPro	IPR001576	Phosphoglycerate kinase
10	20	ProSitePatterns	PS00111	Phosphoglycerate kinase signature.
10	20	InterPro	IPR015911	Phosphoglycerate kinase, conserved site
1	382	PIRSF	PIRSF000724	Pgk
1	382	InterPro	IPR001576	Phosphoglycerate kinase
3	376	Gene3D	G3DSA:3.40.50.1260	-
3	376	InterPro	IPR015824	Phosphoglycerate kinase, N-terminal
3	379	PANTHER	PTHR11406	PHOSPHOGLYCERATE KINASE
3	379	InterPro	IPR001576	Phosphoglycerate 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_A0A0H3H2Q3	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_4127	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				0.876

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	9.99	0.537
2	2.11	0.048
3	1.91	0.039

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				0.374

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	2.26	0.056
3	1.82	0.035

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.

154 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
3PG	13PK	P07378	186.1 Da LogP -1.46 TPSA 124.3	✓ Ro5	✓ Clean	`C([C@H](C(=O)O)O)OP(=O)(O)O`
ANP	1VPE	P36204	506.2 Da LogP -2.06 TPSA 281.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
BIS	16PK	P07378	633.3 Da LogP 0.88 TPSA 269.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
BTB	3UWD	Q81X75	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`C(CO)N(CCO)C(CO)(CO)CO`

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
CHEMBL109037	P07378	—	213.2 Da LogP -0.24 TPSA 124.0	✓ Ro5	Alert	`NC(Cc1cc(O)c(O)cc1O)C(=O)O`
CHEMBL1160025	P07378	—	774.2 Da LogP 3.85 TPSA 298.0	3 viol.	Alert	`Nc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccc(S(…`
CHEMBL1201043	P07378	—	445.5 Da LogP -3.86 TPSA 128.7	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSc3…`
CHEMBL1224512	P07378	—	246.2 Da LogP 1.93 TPSA 90.9	✓ Ro5	Alert	`O=c1cc(O)cc(/C=C/c2ccc(O)c(O)c2)o1`
CHEMBL1257003	P07378	—	437.2 Da LogP 3.21 TPSA 110.8	✓ Ro5	Alert	`COc1cc(/C=C(\C#N)C(=O)c2ccc(O)c(O)c2)cc(I)c1O`
CHEMBL1305050	P07378	—	487.5 Da LogP 5.41 TPSA 101.4	1 viol.	✓ Clean	`O=C(CSc1nc(-c2ccc(F)cc2)nc2c1Cc1ccccc1O2)Nc1ccc…`
CHEMBL1306943	P07378	—	407.3 Da LogP 3.16 TPSA 161.0	✓ Ro5	✓ Clean	`O=C(O)c1cccc(N2C(=O)c3cc([N+](=O)[O-])cc4cc([N+…`
CHEMBL1310120	P07378	—	255.1 Da LogP 2.89 TPSA 39.4	✓ Ro5	Alert	`CC1=C/C(=C\c2ccc(Br)o2)C(=O)O1`
CHEMBL1310353	P07378	—	265.2 Da LogP 0.28 TPSA 122.8	✓ Ro5	Alert	`CN1C(=O)NC(=O)/C(=C/c2ccc([N+](=O)[O-])o2)C1=O`
CHEMBL1314571	P07378	—	415.5 Da LogP 3.77 TPSA 72.5	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)C(CNC(=O)COc2ccccc2)c2cccs2)cc1`
CHEMBL1317569	P07378	—	344.4 Da LogP 1.64 TPSA 88.9	✓ Ro5	✓ Clean	`CC(=O)c1cccc(OCC(=O)N(C)CC(=O)NCc2ccco2)c1`
CHEMBL1320902	P07378	—	183.2 Da LogP 0.48 TPSA 86.7	✓ Ro5	Alert	`CC(N)[C@H](O)c1ccc(O)c(O)c1`
CHEMBL1321572	P07378	—	415.5 Da LogP 2.37 TPSA 131.1	✓ Ro5	Alert	`CS(=O)(=O)c1ccc2c(c1)SC1=NC(=O)/C(=C/c3ccc(O)c(…`
CHEMBL1325592	P07378	—	562.7 Da LogP 7.50 TPSA 132.0	2 viol.	✓ Clean	`C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c…`
CHEMBL1326606	P07378	—	271.3 Da LogP 2.86 TPSA 81.5	✓ Ro5	✓ Clean	`Oc1ccccc1C=Nc1ccc(F)c2c(O)[nH]nc12`
CHEMBL1328733	P07378	—	298.3 Da LogP 2.11 TPSA 62.6	✓ Ro5	Alert	`O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/c1ccco1`
CHEMBL1329141	P07378	—	358.4 Da LogP 2.13 TPSA 81.0	✓ Ro5	Alert	`COc1ccc(OC)c(N2C(=O)/C(=C/c3ccco3)C(=O)NC2=S)c1`
CHEMBL1330464	P07378	—	432.5 Da LogP 2.46 TPSA 114.1	✓ Ro5	✓ Clean	`C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C…`
CHEMBL1332402	P07378	—	490.5 Da LogP 5.25 TPSA 116.9	1 viol.	Alert	`Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cc(C(=O)O)…`
CHEMBL1337591	P07378	—	317.4 Da LogP 0.85 TPSA 61.9	✓ Ro5	✓ Clean	`CC(=O)NC1C(=O)N(CCN2CCOCC2)c2ccc(C)cc21`
CHEMBL1340834	P07378	—	488.0 Da LogP 6.33 TPSA 70.8	1 viol.	Alert	`O=C(O)c1cccc(N2C(=O)/C(=C/c3ccc(SCc4ccc(Cl)cc4)…`
CHEMBL1341816	P07378	—	271.3 Da LogP 1.57 TPSA 86.8	✓ Ro5	✓ Clean	`COc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1`
CHEMBL1346456	P07378	—	300.3 Da LogP 3.43 TPSA 68.2	✓ Ro5	✓ Clean	`COc1cc2c(ccc3cc(OC)c(OC)c(O)c32)cc1O`
CHEMBL1349800	P07378	—	152.1 Da LogP -0.22 TPSA 102.1	✓ Ro5	✓ Clean	`N#CNc1nc(O)cc(O)n1`
CHEMBL1352624	P07378	—	376.4 Da LogP 3.88 TPSA 108.6	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccco1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1`
CHEMBL1353369	P07378	—	522.5 Da LogP 2.28 TPSA 200.4	1 viol.	✓ Clean	`C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(…`
CHEMBL1354279	P07378	—	552.3 Da LogP 3.92 TPSA 146.0	1 viol.	Alert	`Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(C)…`
CHEMBL1361920	P07378	—	477.9 Da LogP 4.11 TPSA 108.7	✓ Ro5	Alert	`Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(C)n1-…`
CHEMBL1362047	P07378	—	183.1 Da LogP 1.29 TPSA 93.6	✓ Ro5	✓ Clean	`O=C(O)/C=C/c1ccc([N+](=O)[O-])o1`
CHEMBL1363824	P07378	—	284.1 Da LogP 3.53 TPSA 49.3	✓ Ro5	Alert	`O=C(O)C1Nc2c(Cl)cc(Cl)cc2C2C=CCC12`
CHEMBL1367248	P07378	—	485.5 Da LogP 3.80 TPSA 125.0	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccccc3OCc3cccc(C(…`
CHEMBL1371869	P07378	—	468.3 Da LogP 3.57 TPSA 97.7	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1-c1ccc(/C=c2\sc3nc4cc(Br)cnc4n3c2…`
CHEMBL1373655	P07378	—	322.3 Da LogP 3.34 TPSA 83.1	✓ Ro5	Alert	`CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\C=C\c1ccco1`
CHEMBL1374603	P07378	—	476.6 Da LogP 5.02 TPSA 104.7	1 viol.	Alert	`COc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C…`
CHEMBL1375740	P07378	—	255.3 Da LogP 2.95 TPSA 57.8	✓ Ro5	✓ Clean	`O=C(Nc1nc2ccccc2[nH]1)c1ccccc1F`
CHEMBL1377441	P07378	—	457.3 Da LogP 5.04 TPSA 99.9	1 viol.	✓ Clean	`O=C(O)c1ccc(-c2ccc(/C=C3\NC(=O)N(Cc4ccc(Cl)cc4)…`
CHEMBL1381590	P07378	—	462.5 Da LogP 4.63 TPSA 116.9	✓ Ro5	Alert	`Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cccc(C(=O)…`
CHEMBL1383312	P07378	—	279.3 Da LogP 4.05 TPSA 45.8	✓ Ro5	Alert	`CN(C)c1ccc(N=Nc2nc3ccccc3n2C)cc1`
CHEMBL1393131	P07378	—	318.1 Da LogP 3.96 TPSA 63.3	✓ Ro5	✓ Clean	`O=C(O)c1cc(-c2ccco2)nc2ccc(Br)cc12`
CHEMBL1399010	P07378	—	224.2 Da LogP 1.23 TPSA 83.8	✓ Ro5	✓ Clean	`COc1cc(O)c(C(C)=O)c(CC(=O)O)c1`
CHEMBL1399331	P07378	—	448.9 Da LogP 4.04 TPSA 129.8	✓ Ro5	✓ Clean	`O=C(O)c1cccc2c1NC(C(=O)O)C1CC(Sc3ccccc3[N+](=O)…`
CHEMBL1401421	P07378	—	466.6 Da LogP 2.90 TPSA 110.6	✓ Ro5	✓ Clean	`CC1CCN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3CC(=O)Nc2cc…`
CHEMBL1401747	P07378	—	357.4 Da LogP 2.78 TPSA 75.4	✓ Ro5	Alert	`O=C(NN1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1ccncc1`
CHEMBL1402010	P07378	—	289.4 Da LogP 2.02 TPSA 55.2	✓ Ro5	✓ Clean	`c1cc2c(cc1C1=NN=C(NC3CC3)SC1)OCCO2`
CHEMBL1403024	P07378	—	255.3 Da LogP 1.87 TPSA 77.6	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1`
CHEMBL1403191	P07378	—	433.3 Da LogP 3.46 TPSA 78.9	✓ Ro5	Alert	`CCC(=O)OC1(C)C(=O)C2=COC(c3ccc(OC)cc3)=CC2=C(Br…`
CHEMBL1403497	P07378	—	208.2 Da LogP 0.25 TPSA 79.6	✓ Ro5	✓ Clean	`O=C1CC(=O)N(Cc2ccco2)C(=O)N1`
CHEMBL1403586	P07378	—	473.3 Da LogP 4.24 TPSA 78.9	✓ Ro5	Alert	`COc1ccc(C2=CC3=C(Br)C(=O)C(C)(OC(=O)C4CCCC4)C(=…`
CHEMBL1405834	P07378	—	323.4 Da LogP 3.65 TPSA 55.4	✓ Ro5	Alert	`O=C1NC(=S)S/C1=C\c1ccc(SCc2ccco2)o1`
CHEMBL1406195	P07378	—	404.5 Da LogP 4.67 TPSA 75.4	✓ Ro5	Alert	`O=C(CSc1nc2ccccc2n1CCc1ccccc1)c1ccc(O)c(O)c1`
CHEMBL1408293	P07378	—	536.5 Da LogP 2.59 TPSA 200.4	1 viol.	✓ Clean	`C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(…`
CHEMBL1414730	P07378	—	349.3 Da LogP 0.17 TPSA 190.8	✓ Ro5	✓ Clean	`Nc1c(O)nc(O)nc1C(=O)OCC(=O)Nc1cccc([N+](=O)[O-]…`
CHEMBL1415001	P07378	—	400.5 Da LogP 1.51 TPSA 104.4	✓ Ro5	✓ Clean	`O=C(NCc1nc2ccccc2[nH]1)c1ccc(S(=O)(=O)N2CCOCC2)…`
CHEMBL1417614	P07378	—	288.7 Da LogP 2.33 TPSA 93.5	✓ Ro5	✓ Clean	`Nc1c(C(=O)O)cnc2c(-c3ccc(Cl)cc3)cnn12`
CHEMBL1424694	P07378	—	407.8 Da LogP 3.93 TPSA 91.6	✓ Ro5	✓ Clean	`O=C(O)c1cccc(-n2cccc2/C=C2/NC(=O)N(c3ccc(Cl)cc3…`
CHEMBL1427311	P07378	—	213.2 Da LogP 3.51 TPSA 57.8	✓ Ro5	Alert	`Cc1ccc(O)c(N=Nc2ccccc2)n1`
CHEMBL1427775	P07378	—	444.4 Da LogP 3.02 TPSA 120.7	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cccn3-c3ccc(C(=O)…`
CHEMBL1429479	P07378	—	296.3 Da LogP 2.25 TPSA 79.6	✓ Ro5	Alert	`Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccoc3)C2=O)cc1`
CHEMBL1430473	P07378	—	310.7 Da LogP 2.49 TPSA 112.7	✓ Ro5	Alert	`O=C(O)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC12`
CHEMBL1433062	P07378	—	386.8 Da LogP 2.65 TPSA 77.4	✓ Ro5	✓ Clean	`COc1ccc(OC)c(N2C(=O)[C@@H]3C(c4ccccc4Cl)=NO[C@@…`
CHEMBL1435178	P07378	—	483.6 Da LogP 3.23 TPSA 103.9	✓ Ro5	✓ Clean	`CC(=O)c1ccc(NC(=O)CN2C(=O)CCc3cc(S(=O)(=O)N4CCC…`
CHEMBL1439919	P07378	—	646.6 Da LogP 4.59 TPSA 134.3	1 viol.	✓ Clean	`CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)N4CCNC4=O)…`
CHEMBL1445030	P07378	—	462.5 Da LogP 2.47 TPSA 123.3	✓ Ro5	✓ Clean	`C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(…`
CHEMBL1447877	P07378	—	377.2 Da LogP 2.50 TPSA 72.8	✓ Ro5	Alert	`COc1ccc(C2=CC3=C(Br)C(=O)C(C)(O)C(=O)C3=CO2)cc1`
CHEMBL1448410	P07378	—	443.2 Da LogP 5.05 TPSA 99.9	1 viol.	Alert	`O=C(O)c1cc(-c2ccc(/C=C3\NC(=O)N(c4ccc(Cl)cc4)C3…`
CHEMBL1448854	P07378	—	339.3 Da LogP 2.92 TPSA 80.0	✓ Ro5	✓ Clean	`CN(C)c1cccc(C(=O)OCc2cc(=O)oc3cc(O)ccc23)c1`
CHEMBL1450797	P07378	—	285.3 Da LogP 1.96 TPSA 86.8	✓ Ro5	✓ Clean	`CCOc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1`
CHEMBL1452254	P07378	—	316.3 Da LogP 2.25 TPSA 62.6	✓ Ro5	Alert	`O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccoc1`
CHEMBL1457634	P07378	—	271.3 Da LogP 1.57 TPSA 86.8	✓ Ro5	✓ Clean	`COc1cccc(C(=O)O/N=C(\N)c2ccccn2)c1`
CHEMBL1458130	P07378	—	400.5 Da LogP 4.07 TPSA 101.1	✓ Ro5	✓ Clean	`CCn1c(SCc2nc(O)c3c(C)c(C(=O)O)sc3n2)nc2ccccc21`
CHEMBL1459468	P07378	—	267.3 Da LogP 2.82 TPSA 67.0	✓ Ro5	✓ Clean	`COc1ccccc1C(=O)Nc1nc2ccccc2[nH]1`
CHEMBL1459778	P07378	—	522.6 Da LogP 3.98 TPSA 114.1	1 viol.	✓ Clean	`C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C…`
CHEMBL1460470	P07378	—	382.9 Da LogP 2.95 TPSA 89.3	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cc(C(=O)NC2CCSc3ccccc32)ccc1Cl`
CHEMBL1477703	P07378	—	290.3 Da LogP 1.26 TPSA 58.6	✓ Ro5	Alert	`COc1ccc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1C`
CHEMBL1481543	P07378	—	269.3 Da LogP 2.18 TPSA 77.6	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)O/N=C(\N)c2ccccn2)c(C)c1`
CHEMBL1482590	P07378	—	384.4 Da LogP 1.56 TPSA 114.1	✓ Ro5	✓ Clean	`C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C…`
CHEMBL1486109	P07378	—	253.3 Da LogP 2.81 TPSA 61.0	✓ Ro5	✓ Clean	`COc1ccc(-c2nc(-c3ccccn3)no2)cc1`
CHEMBL1491562	P07378	—	314.4 Da LogP 2.71 TPSA 69.6	✓ Ro5	Alert	`CCN(CC)C(=O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2`
CHEMBL1495778	P07378	—	303.1 Da LogP 3.50 TPSA 47.3	✓ Ro5	Alert	`O=C1C(=Cc2ccc(Br)o2)C(=O)c2ccccc21`
CHEMBL1498991	P07378	—	353.3 Da LogP 1.90 TPSA 101.0	✓ Ro5	✓ Clean	`CC(=O)Oc1ccc(CC(C(=O)O)N2C(=O)c3ccccc3C2=O)cc1`
CHEMBL1501392	P07378	—	480.5 Da LogP 1.57 TPSA 129.8	✓ Ro5	Alert	`Cc1c(CC(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)c(=O)o…`
CHEMBL1502860	P07378	—	285.3 Da LogP 2.97 TPSA 42.7	✓ Ro5	✓ Clean	`CN(CCOC(=O)/C=C/c1ccco1)Cc1ccccc1`
CHEMBL1505222	P07378	—	299.2 Da LogP 2.78 TPSA 113.8	✓ Ro5	Alert	`O=c1c(-c2ccc([N+](=O)[O-])cc2)coc2c(O)c(O)ccc12`
CHEMBL1506682	P07378	—	478.4 Da LogP -0.45 TPSA 227.6	2 viol.	Alert	`O=C(O)C1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3…`
CHEMBL1508847	P07378	—	353.4 Da LogP 1.96 TPSA 108.0	✓ Ro5	Alert	`O=C(O)CC(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S`
CHEMBL1510832	P07378	—	374.7 Da LogP 3.54 TPSA 81.4	✓ Ro5	✓ Clean	`O=C(COC(=O)/C=C/c1ccco1)Nc1ncc(C(F)(F)F)cc1Cl`
CHEMBL1518604	P07378	—	536.6 Da LogP 4.37 TPSA 114.1	1 viol.	✓ Clean	`C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(…`
CHEMBL1519965	P07378	—	287.3 Da LogP 2.16 TPSA 70.1	✓ Ro5	✓ Clean	`COc1ccc(-c2cc3nc(C)n(N)c(=O)c3s2)cc1`
CHEMBL1522218	P07378	—	286.2 Da LogP 2.36 TPSA 86.0	✓ Ro5	Alert	`O=C(O)COc1ccc2c(c1)O/C(=C\c1ccco1)C2=O`
CHEMBL1523510	P07378	—	491.3 Da LogP 3.01 TPSA 105.2	✓ Ro5	Alert	`COC(=O)CCC(=O)OC1(C)C(=O)C2=COC(c3ccc(OC)cc3)=C…`
CHEMBL1528737	P07378	—	287.3 Da LogP 2.30 TPSA 96.6	✓ Ro5	Alert	`Cc1cc(C=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1`
CHEMBL1536256	P07378	—	465.6 Da LogP 4.22 TPSA 84.7	✓ Ro5	Alert	`COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCC(=O…`
CHEMBL1542453	P07378	—	466.9 Da LogP 3.12 TPSA 114.1	✓ Ro5	✓ Clean	`C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(…`
CHEMBL1542762	P07378	—	395.4 Da LogP 3.00 TPSA 78.2	✓ Ro5	✓ Clean	`COCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1ccc(OC)c(OC)c1`
CHEMBL1546048	P07378	—	460.5 Da LogP 3.69 TPSA 120.9	✓ Ro5	Alert	`O=C(O)CC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3nc4ccccc4…`
CHEMBL1547446	P07378	—	262.3 Da LogP 1.09 TPSA 62.6	✓ Ro5	Alert	`CN1C(=O)/C(=C/C=C/c2ccco2)C(=O)NC1=S`
CHEMBL1551368	P07378	—	450.0 Da LogP 4.28 TPSA 72.5	✓ Ro5	✓ Clean	`COc1ccc(CC(=O)NCC(c2cccs2)S(=O)(=O)c2ccc(Cl)cc2…`
CHEMBL1555842	P07378	—	868.4 Da LogP 7.51 TPSA 143.1	3 viol.	✓ Clean	`CC(CCC(C)C(C)(C)C)[C@@H]1CC[C@H]2C3C[C@H](OS(O)…`
CHEMBL1556531	P07378	—	404.4 Da LogP 2.52 TPSA 120.1	✓ Ro5	Alert	`O=C(CN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1ccc(C(=O)O)c…`
CHEMBL1558192	P07378	—	455.9 Da LogP 5.63 TPSA 70.8	1 viol.	Alert	`O=C(O)C(c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccccc3Cl…`

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
ZINC100235738	1.000	300.3 Da LogP 1.08 TPSA 107.2	✓ Ro5	Alert	`O=C1C=CC2=C3c4cc(O)c(O)cc4C[C@]3(O)COC2=C1O`
ZINC100251301	1.000	308.3 Da LogP 4.25 TPSA 68.1	✓ Ro5	Alert	`C=C(C)C(=O)Oc1ccc(/N=N\c2ccc(C)cc2)ccc1=O`
ZINC100453719	1.000	386.8 Da LogP 2.65 TPSA 77.4	✓ Ro5	✓ Clean	`COc1ccc(OC)c(N2C(=O)[C@H]3ON=C(c4ccccc4Cl)[C@H]…`
ZINC100462666	1.000	279.3 Da LogP 4.05 TPSA 45.8	✓ Ro5	Alert	`CN(C)c1ccc(/N=N/c2nc3ccccc3n2C)cc1`
ZINC101360752	1.000	386.8 Da LogP 2.65 TPSA 77.4	✓ Ro5	✓ Clean	`COc1ccc(OC)c(N2C(=O)[C@H]3ON=C(c4ccccc4Cl)[C@@H…`
ZINC101360755	1.000	386.8 Da LogP 2.65 TPSA 77.4	✓ Ro5	✓ Clean	`COc1ccc(OC)c(N2C(=O)[C@H]3C(c4ccccc4Cl)=NO[C@H]…`
ZINC101360756	1.000	386.8 Da LogP 2.65 TPSA 77.4	✓ Ro5	✓ Clean	`COc1ccc(OC)c(N2C(=O)[C@@H]3ON=C(c4ccccc4Cl)[C@H…`
ZINC102389237	1.000	271.3 Da LogP 2.86 TPSA 81.5	✓ Ro5	✓ Clean	`Oc1ccccc1/C=N\c1ccc(F)c2c(O)[nH]nc12`
ZINC12958414	1.000	288.7 Da LogP 2.33 TPSA 93.5	✓ Ro5	✓ Clean	`Nc1c(C(=O)O)cnc2c(-c3ccc(Cl)cc3)cnn12`
ZINC13660265	1.000	224.2 Da LogP 1.23 TPSA 83.8	✓ Ro5	✓ Clean	`COc1cc(O)c(C(C)=O)c(CC(=O)O)c1`
ZINC15780788	1.000	450.0 Da LogP 4.28 TPSA 72.5	✓ Ro5	✓ Clean	`COc1ccc(S(=O)(=O)[C@@H](CNC(=O)Cc2ccc(Cl)cc2)c2…`
ZINC15780790	1.000	450.0 Da LogP 4.28 TPSA 72.5	✓ Ro5	✓ Clean	`COc1ccc(S(=O)(=O)[C@H](CNC(=O)Cc2ccc(Cl)cc2)c2c…`
ZINC1615342	1.000	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`OCCN(CCO)C(CO)(CO)CO`
ZINC169299505	1.000	314.4 Da LogP 2.71 TPSA 69.6	✓ Ro5	Alert	`CCN(CC)C(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](…`
ZINC17953466	1.000	308.3 Da LogP 4.25 TPSA 68.1	✓ Ro5	Alert	`C=C(C)C(=O)Oc1ccc(/N=N/c2ccc(C)cc2)ccc1=O`
ZINC2231793	1.000	314.4 Da LogP 2.71 TPSA 69.6	✓ Ro5	Alert	`CCN(CC)C(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](…`
ZINC253961098	1.000	279.3 Da LogP 4.05 TPSA 45.8	✓ Ro5	Alert	`CN(C)c1ccc(N=Nc2nc3ccccc3n2C)cc1`
ZINC2643041	1.000	339.3 Da LogP 2.92 TPSA 80.0	✓ Ro5	✓ Clean	`CN(C)c1cccc(C(=O)OCc2cc(=O)oc3cc(O)ccc23)c1`
ZINC27533569	1.000	337.4 Da LogP 3.15 TPSA 70.8	✓ Ro5	Alert	`CC(C)[C@@H](C(=O)O)N1C(=O)/C(=C\C=C\c2ccco2)SC1…`
ZINC27533572	1.000	337.4 Da LogP 3.15 TPSA 70.8	✓ Ro5	Alert	`CC(C)[C@H](C(=O)O)N1C(=O)/C(=C\C=C\c2ccco2)SC1=S`
ZINC295808	1.000	257.3 Da LogP 2.15 TPSA 60.9	✓ Ro5	✓ Clean	`Cc1nc2cc(-c3ccccc3)sc2c(=O)n1N`
ZINC37485	1.000	316.3 Da LogP 2.25 TPSA 62.6	✓ Ro5	Alert	`O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccoc1`
ZINC3833863	1.000	422.3 Da LogP 2.45 TPSA 169.4	✓ Ro5	✓ Clean	`O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(…`
ZINC4083184	1.000	287.3 Da LogP 2.30 TPSA 96.6	✓ Ro5	Alert	`Cc1cc(C=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1`
ZINC4356981	1.000	337.4 Da LogP 3.15 TPSA 70.8	✓ Ro5	Alert	`CC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1…`
ZINC4356984	1.000	337.4 Da LogP 3.15 TPSA 70.8	✓ Ro5	Alert	`CC(C)[C@H](C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S`
ZINC4712216	1.000	255.1 Da LogP 2.89 TPSA 39.4	✓ Ro5	Alert	`CC1=C/C(=C\c2ccc(Br)o2)C(=O)O1`
ZINC472650	1.000	314.4 Da LogP 2.71 TPSA 69.6	✓ Ro5	Alert	`CCN(CC)C(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H]…`
ZINC4819699	1.000	316.3 Da LogP 2.25 TPSA 62.6	✓ Ro5	Alert	`O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccoc1`
ZINC4900892	1.000	360.3 Da LogP 3.62 TPSA 139.8	✓ Ro5	Alert	`O=S(=O)(O)c1cc(O)c(/N=N/c2ccc(O)cc2O)c2ccccc12`
ZINC4947201	1.000	248.7 Da LogP 2.28 TPSA 70.4	✓ Ro5	Alert	`Oc1ccc(/C=N/Nc2nccnc2Cl)cc1`
ZINC5032372	1.000	314.4 Da LogP 2.71 TPSA 69.6	✓ Ro5	Alert	`CCN(CC)C(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](C…`
ZINC539599	1.000	314.2 Da LogP 2.66 TPSA 50.5	✓ Ro5	✓ Clean	`CC1(C)CCCN(C(=O)c2coc(=O)c(Br)c2)C1`
ZINC5862116	1.000	289.4 Da LogP 2.02 TPSA 55.2	✓ Ro5	✓ Clean	`c1cc2c(cc1C1=NN=C(NC3CC3)SC1)OCCO2`
ZINC6530690	1.000	434.5 Da LogP 4.10 TPSA 89.2	✓ Ro5	✓ Clean	`Cc1cc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3)c3ccccc23)n…`
ZINC8379245	1.000	299.2 Da LogP 2.78 TPSA 113.8	✓ Ro5	Alert	`O=c1c(-c2ccc([N+](=O)[O-])cc2)coc2c(O)c(O)ccc12`
ZINC96904000	1.000	300.3 Da LogP 1.08 TPSA 107.2	✓ Ro5	Alert	`O=C1C=CC2=C3c4cc(O)c(O)cc4C[C@@]3(O)COC2=C1O`
ZINC978442	0.980	402.3 Da LogP 2.53 TPSA 88.5	✓ Ro5	✓ Clean	`Nc1nc(N2CCN(C(=O)c3ccco3)CC2)nc2ccc(Br)cc12`
ZINC8316494	0.905	303.4 Da LogP 2.41 TPSA 55.2	✓ Ro5	✓ Clean	`c1cc2c(cc1C1=NN=C(NC3CC3)SC1)OCCCO2`
ZINC15780733	0.900	445.6 Da LogP 3.64 TPSA 81.7	✓ Ro5	✓ Clean	`COc1ccc(CC(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(O…`
ZINC15780735	0.900	445.6 Da LogP 3.64 TPSA 81.7	✓ Ro5	✓ Clean	`COc1ccc(CC(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccc(OC…`
ZINC6549739	0.897	448.5 Da LogP 4.41 TPSA 89.2	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3cc(C)on3)c3ccccc3…`
ZINC6549833	0.867	469.0 Da LogP 4.75 TPSA 89.2	✓ Ro5	✓ Clean	`Cc1cc(NC(=O)CSc2cn(CCNC(=O)c3ccc(Cl)cc3)c3ccccc…`
ZINC9391931	0.864	462.6 Da LogP 4.72 TPSA 89.2	✓ Ro5	✓ Clean	`Cc1cc(C)cc(C(=O)NCCn2cc(SCC(=O)Nc3cc(C)on3)c3cc…`
ZINC14168247	0.857	275.3 Da LogP 1.97 TPSA 55.2	✓ Ro5	✓ Clean	`c1cc2c(cc1C1=NN=C(NC3CC3)SC1)OCO2`
ZINC9391942	0.850	462.6 Da LogP 4.72 TPSA 89.2	✓ Ro5	✓ Clean	`Cc1cc(NC(=O)CSc2cn(CCNC(=O)c3ccc(C)c(C)c3)c3ccc…`
ZINC3830511	0.841	423.5 Da LogP 0.48 TPSA 125.9	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccn…`
ZINC3830512	0.841	423.5 Da LogP 0.48 TPSA 125.9	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccn…`
ZINC3830513	0.841	423.5 Da LogP 0.48 TPSA 125.9	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CSc3ccnc…`
ZINC3830514	0.841	423.5 Da LogP 0.48 TPSA 125.9	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CSc3ccnc…`

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.