Protein profile

KP13_02160

Phosphoglycerate kinase

Genome: KpKP13

Gene: pgk AHE42732.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3H2Q3

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Amino acids 387

Annotations 2

Features 36

PDB binders 3

Druggability 0.876

Overview

Basic information about this protein and its source genome.

Accession: KP13_02160
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: pgk AHE42732.1
Status: annotated
Amino acids: 387
Structure source: AlphaFold + ColabFold

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

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 37.956
Human E-value: 6.909999999999998e-76
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 96.382
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 96.49

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 0.51 · Pocket 1

P2Rank 0.696 · 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:0004618 Catalysis of the reaction: 3-phospho-D-glycerate + ATP = 3-phospho-D-glyceroyl phosphate + ADP + H+.
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.

Sequence Features

Domain/signature hits from InterPro and related databases.

36 records

Show feature table

Start	End	DB	Term	Name
31	53	PRINTS	PR00477	Phosphoglycerate kinase family signature
31	53	InterPro	IPR001576	Phosphoglycerate kinase
336	347	PRINTS	PR00477	Phosphoglycerate kinase family signature
336	347	InterPro	IPR001576	Phosphoglycerate kinase
132	154	PRINTS	PR00477	Phosphoglycerate kinase family signature
132	154	InterPro	IPR001576	Phosphoglycerate kinase
359	376	PRINTS	PR00477	Phosphoglycerate kinase family signature
359	376	InterPro	IPR001576	Phosphoglycerate kinase
10	26	PRINTS	PR00477	Phosphoglycerate kinase family signature
10	26	InterPro	IPR001576	Phosphoglycerate kinase
163	185	PRINTS	PR00477	Phosphoglycerate kinase family signature
163	185	InterPro	IPR001576	Phosphoglycerate kinase
186	205	PRINTS	PR00477	Phosphoglycerate kinase family signature
186	205	InterPro	IPR001576	Phosphoglycerate kinase
104	119	PRINTS	PR00477	Phosphoglycerate kinase family signature
104	119	InterPro	IPR001576	Phosphoglycerate kinase
303	328	PRINTS	PR00477	Phosphoglycerate kinase family signature
303	328	InterPro	IPR001576	Phosphoglycerate kinase
169	373	FunFam	G3DSA:3.40.50.1260:FF:000001	Phosphoglycerate kinase
5	384	PANTHER	PTHR11406	PHOSPHOGLYCERATE KINASE
5	384	InterPro	IPR001576	Phosphoglycerate kinase
3	383	SUPERFAMILY	SSF53748	Phosphoglycerate kinase
3	383	InterPro	IPR036043	Phosphoglycerate kinase superfamily
165	373	Gene3D	G3DSA:3.40.50.1260	-
165	373	InterPro	IPR015824	Phosphoglycerate kinase, N-terminal
8	383	Hamap	MF_00145	Phosphoglycerate kinase [pgk].
8	383	InterPro	IPR001576	Phosphoglycerate kinase
8	381	Gene3D	G3DSA:3.40.50.1260	-
8	381	InterPro	IPR015824	Phosphoglycerate kinase, N-terminal
7	168	FunFam	G3DSA:3.40.50.1260:FF:000002	Phosphoglycerate kinase
15	25	ProSitePatterns	PS00111	Phosphoglycerate kinase signature.
15	25	InterPro	IPR015911	Phosphoglycerate kinase, conserved site
1	387	PIRSF	PIRSF000724	Pgk
1	387	InterPro	IPR001576	Phosphoglycerate kinase
6	373	Pfam	PF00162	Phosphoglycerate kinase
6	373	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 KP13_02160	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
1				0.51

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	8.36	0.446
2	1.72	0.03
3	1.28	0.013

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.

153 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	1VPE	P36204	186.1 Da LogP -1.46 TPSA 124.3	✓ Ro5	✓ Clean	`C([C@H](C(=O)O)O)OP(=O)(O)O`
ANP	3ZLB	Q04LZ5	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)…`
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
C04	Q4GZG4	—	453.5 Da LogP -0.54 TPSA 184.5	✓ Ro5	✓ Clean	`C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OCC(=O…`
CHEMBL119171	Q4GZG4	—	299.3 Da LogP -1.69 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1nc(S)c2ncn(C3OC(CO)C(O)C3O)c2n1`
CHEMBL125044	Q4GZG4	—	288.3 Da LogP 3.36 TPSA 52.1	✓ Ro5	Alert	`COc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1`
CHEMBL1257003	Q4GZG4	—	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`
CHEMBL1271266	Q4GZG4	—	315.4 Da LogP 3.54 TPSA 86.6	✓ Ro5	✓ Clean	`O=S(=O)(O)c1cc(O)c2cc(Nc3ccccc3)ccc2c1`
CHEMBL1301673	Q4GZG4	—	422.5 Da LogP 2.28 TPSA 114.1	✓ Ro5	✓ Clean	`C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(…`
CHEMBL1302758	Q4GZG4	—	333.4 Da LogP 3.54 TPSA 47.4	✓ Ro5	✓ Clean	`O=C(c1ccc2c3n(nc2c1)-c1ccccc1CO3)N1CCCCC1`
CHEMBL1303948	Q4GZG4	—	298.3 Da LogP 2.41 TPSA 80.6	✓ Ro5	✓ Clean	`Cc1cccc(C(=N)NOC(=O)c2ccc3c(c2)OCO3)c1`
CHEMBL1305050	Q4GZG4	—	487.5 Da LogP 5.41 TPSA 101.4	1 viol.	✓ Clean	`O=C(CSc1nc(-c2ccc(F)cc2)nc2c1Cc1ccccc1O2)Nc1ccc…`
CHEMBL1305393	Q4GZG4	—	251.3 Da LogP 3.06 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccccc1)NCCc1ccccc1`
CHEMBL1305422	Q4GZG4	—	306.4 Da LogP 3.44 TPSA 72.8	✓ Ro5	✓ Clean	`C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)O)cc1`
CHEMBL1306943	Q4GZG4	—	407.3 Da LogP 3.16 TPSA 161.0	✓ Ro5	✓ Clean	`O=C(O)c1cccc(N2C(=O)c3cc([N+](=O)[O-])cc4cc([N+…`
CHEMBL1310120	Q4GZG4	—	255.1 Da LogP 2.89 TPSA 39.4	✓ Ro5	Alert	`CC1=C/C(=C\c2ccc(Br)o2)C(=O)O1`
CHEMBL1310309	Q4GZG4	—	385.4 Da LogP 3.36 TPSA 97.5	✓ Ro5	Alert	`CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccc1OC`
CHEMBL1310353	Q4GZG4	—	265.2 Da LogP 0.28 TPSA 122.8	✓ Ro5	Alert	`CN1C(=O)NC(=O)/C(=C/c2ccc([N+](=O)[O-])o2)C1=O`
CHEMBL1312353	Q4GZG4	—	242.2 Da LogP 2.71 TPSA 56.5	✓ Ro5	✓ Clean	`O=Cc1cccc(OC(=O)/C=C/c2ccco2)c1`
CHEMBL1313891	Q4GZG4	—	256.3 Da LogP 3.15 TPSA 45.5	✓ Ro5	Alert	`CN(C)c1ccc(N/C=C/C(=O)c2ccco2)cc1`
CHEMBL1315592	Q4GZG4	—	364.4 Da LogP 3.52 TPSA 72.6	✓ Ro5	✓ Clean	`COC(=O)C1CCN(C(=O)c2cc(-c3ccco3)nc3ccccc23)CC1`
CHEMBL1315784	Q4GZG4	—	472.5 Da LogP 3.33 TPSA 149.2	✓ Ro5	✓ Clean	`O=S(=O)(c1cc(O)ccc1O)c1cccc2c(S(=O)(=O)c3cc(O)c…`
CHEMBL1317569	Q4GZG4	—	344.4 Da LogP 1.64 TPSA 88.9	✓ Ro5	✓ Clean	`CC(=O)c1cccc(OCC(=O)N(C)CC(=O)NCc2ccco2)c1`
CHEMBL1318358	Q4GZG4	—	571.6 Da LogP 3.15 TPSA 124.1	1 viol.	Alert	`O=C(CN1C(=O)/C(=C2/SC(=S)N(CCS(=O)(=O)O)C2=O)c2…`
CHEMBL1319645	Q4GZG4	—	284.3 Da LogP 2.88 TPSA 79.9	✓ Ro5	Alert	`COc1ccc(-c2cc(=O)oc3c(O)c(O)ccc23)cc1`
CHEMBL1320230	Q4GZG4	—	372.4 Da LogP 3.09 TPSA 82.8	✓ Ro5	Alert	`O=C(NN1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1ccccc1O`
CHEMBL1320799	Q4GZG4	—	294.3 Da LogP 1.56 TPSA 138.2	✓ Ro5	Alert	`NS(=O)(=O)c1ccc(N=Nc2ccc(O)nc2O)cc1`
CHEMBL1321993	Q4GZG4	—	277.7 Da LogP 3.26 TPSA 59.3	✓ Ro5	Alert	`Cc1cc(C=O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1`
CHEMBL1323674	Q4GZG4	—	260.2 Da LogP 1.47 TPSA 95.8	✓ Ro5	Alert	`O=C1CCCC(=O)C1=NNc1ccc(C(=O)O)cc1`
CHEMBL1325592	Q4GZG4	—	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…`
CHEMBL1325945	Q4GZG4	—	235.2 Da LogP -0.67 TPSA 82.7	✓ Ro5	✓ Clean	`CCCc1nc2c(=O)n(C)c(=O)nc-2n(C)n1`
CHEMBL1326833	Q4GZG4	—	380.4 Da LogP 3.70 TPSA 109.4	✓ Ro5	Alert	`COc1ccc(OC)c(-c2c3cc(O)c(=O)cc-3oc3cc(O)c(O)cc2…`
CHEMBL1328733	Q4GZG4	—	298.3 Da LogP 2.11 TPSA 62.6	✓ Ro5	Alert	`O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/c1ccco1`
CHEMBL1330058	Q4GZG4	—	343.3 Da LogP 4.02 TPSA 78.1	✓ Ro5	✓ Clean	`O=C(Oc1ccc(-c2nc(-c3ccccn3)no2)cc1)c1ccccc1`
CHEMBL1332402	Q4GZG4	—	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)…`
CHEMBL1333760	Q4GZG4	—	305.4 Da LogP 3.02 TPSA 59.8	✓ Ro5	✓ Clean	`CCN(C(=O)COC(=O)/C=C/c1ccco1)C1CCCCC1`
CHEMBL133576	Q4GZG4	—	458.5 Da LogP 0.62 TPSA 129.4	✓ Ro5	Alert	`Cc1cc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2cc…`
CHEMBL1340834	Q4GZG4	—	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	Q4GZG4	—	271.3 Da LogP 1.57 TPSA 86.8	✓ Ro5	✓ Clean	`COc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1`
CHEMBL1342038	Q4GZG4	—	236.3 Da LogP 3.99 TPSA 42.5	✓ Ro5	Alert	`Cn1c(N=Nc2ccccc2)nc2ccccc21`
CHEMBL1342147	Q4GZG4	—	262.3 Da LogP 2.12 TPSA 60.5	✓ Ro5	✓ Clean	`O=C(Nc1nc2ccccc2s1)C1=COCCO1`
CHEMBL1344399	Q4GZG4	—	246.3 Da LogP 1.06 TPSA 82.3	✓ Ro5	✓ Clean	`COCCNC(=O)/C(C#N)=C/c1ccc(O)cc1`
CHEMBL1346055	Q4GZG4	—	407.8 Da LogP 3.93 TPSA 91.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-n2cccc2/C=C2/NC(=O)N(c3cccc(Cl)c3)…`
CHEMBL1346456	Q4GZG4	—	300.3 Da LogP 3.43 TPSA 68.2	✓ Ro5	✓ Clean	`COc1cc2c(ccc3cc(OC)c(OC)c(O)c32)cc1O`
CHEMBL1346592	Q4GZG4	—	444.4 Da LogP 3.02 TPSA 120.7	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2cccn2-c2cccc(C(…`
CHEMBL1352624	Q4GZG4	—	376.4 Da LogP 3.88 TPSA 108.6	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccco1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1`
CHEMBL1354721	Q4GZG4	—	395.3 Da LogP 2.50 TPSA 71.8	✓ Ro5	✓ Clean	`Cc1ccc(OCC(=O)N(C)CC(=O)NCc2ccco2)c(Br)c1`
CHEMBL1356785	Q4GZG4	—	862.7 Da LogP -1.10 TPSA 348.0	3 viol.	✓ Clean	`O=C(O)c1cc(O)c2c(c1)[C@@H]([C@H]1c3cc(C(=O)O)cc…`
CHEMBL1357911	Q4GZG4	—	427.3 Da LogP 4.45 TPSA 63.1	✓ Ro5	✓ Clean	`Cc1ccc(-c2nc(SCc3ccc(Br)cc3)n3[nH]c(=O)cc3n2)cc1`
CHEMBL1358338	Q4GZG4	—	457.5 Da LogP 3.49 TPSA 101.4	✓ Ro5	✓ Clean	`CCOc1ccc(-c2nc(SCC(=O)Nc3cc(F)ccc3F)n3[nH]c(=O)…`
CHEMBL1358848	Q4GZG4	—	209.2 Da LogP 0.11 TPSA 59.8	✓ Ro5	✓ Clean	`O=C(c1ccc(=O)oc1)N1CCOCC1`
CHEMBL1359859	Q4GZG4	—	384.4 Da LogP 3.02 TPSA 100.5	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2C1=Nc1ccc(S(=O)(=O)Nc2nccs2)cc1`
CHEMBL1360321	Q4GZG4	—	265.2 Da LogP 0.28 TPSA 122.8	✓ Ro5	Alert	`CN1C(=O)NC(=O)/C(=C\c2ccc([N+](=O)[O-])o2)C1=O`
CHEMBL1361920	Q4GZG4	—	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	Q4GZG4	—	183.1 Da LogP 1.29 TPSA 93.6	✓ Ro5	✓ Clean	`O=C(O)/C=C/c1ccc([N+](=O)[O-])o1`
CHEMBL1362526	Q4GZG4	—	292.3 Da LogP 1.58 TPSA 102.4	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccco2)cc1`
CHEMBL1362935	Q4GZG4	—	862.7 Da LogP -1.10 TPSA 348.0	3 viol.	✓ Clean	`O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(C(=O)O)cc(…`
CHEMBL1363706	Q4GZG4	—	246.3 Da LogP 3.26 TPSA 35.0	✓ Ro5	✓ Clean	`CCOc1ccc(-c2ccc(SC)nn2)cc1`
CHEMBL1365058	Q4GZG4	—	449.5 Da LogP 3.83 TPSA 101.4	✓ Ro5	✓ Clean	`CCOc1ccc(-c2nc(SCC(=O)Nc3ccc(C)c(C)c3)n3[nH]c(=…`
CHEMBL1366175	Q4GZG4	—	260.3 Da LogP 2.74 TPSA 62.2	✓ Ro5	✓ Clean	`Cc1cccc(C(=N)NOC(=O)c2cccs2)c1`
CHEMBL1366347	Q4GZG4	—	238.2 Da LogP 3.08 TPSA 55.1	✓ Ro5	✓ Clean	`O=C(Nc1ccccn1)c1cc2ccccc2o1`
CHEMBL1366942	Q4GZG4	—	437.0 Da LogP 3.51 TPSA 7.1	✓ Ro5	Alert	`CN(C)c1ccc(/C=C/c2ccc3c4ccccc4ccc3[n+]2-c2ccccc…`
CHEMBL1367248	Q4GZG4	—	485.5 Da LogP 3.80 TPSA 125.0	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccccc3OCc3cccc(C(…`
CHEMBL1368108	Q4GZG4	—	396.4 Da LogP 1.73 TPSA 114.1	✓ Ro5	✓ Clean	`C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(…`
CHEMBL1370165	Q4GZG4	—	487.5 Da LogP 5.41 TPSA 101.4	1 viol.	✓ Clean	`O=C(CSc1nc(-c2ccc(F)cc2)nc2c1Cc1ccccc1O2)Nc1ccc…`
CHEMBL1370873	Q4GZG4	—	275.3 Da LogP 1.75 TPSA 81.7	✓ Ro5	✓ Clean	`O=C(COC(=O)/C=C/c1ccco1)NCc1ccco1`
CHEMBL1371301	Q4GZG4	—	453.4 Da LogP 4.41 TPSA 66.5	✓ Ro5	Alert	`CCN(CC)c1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)c(C)…`
CHEMBL1373210	Q4GZG4	—	495.3 Da LogP 4.44 TPSA 113.0	✓ Ro5	Alert	`Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(Cl)c(OCC(=O)O)…`
CHEMBL1373655	Q4GZG4	—	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	Q4GZG4	—	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	Q4GZG4	—	255.3 Da LogP 2.95 TPSA 57.8	✓ Ro5	✓ Clean	`O=C(Nc1nc2ccccc2[nH]1)c1ccccc1F`
CHEMBL1376754	Q4GZG4	—	349.8 Da LogP 1.59 TPSA 61.4	✓ Ro5	Alert	`O=C1NC(=S)NC(=O)C1=Cc1ccc2c(c1)CCN2CCCCl`
CHEMBL1377441	Q4GZG4	—	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)…`
CHEMBL1377900	Q4GZG4	—	346.4 Da LogP 1.83 TPSA 70.8	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccco1)N1CCN(S(=O)(=O)c2ccccc2)CC1`
CHEMBL1381017	Q4GZG4	—	396.4 Da LogP -1.07 TPSA 159.6	✓ Ro5	✓ Clean	`Cc1n[nH]c(=S)n(NC(=O)/C=C/C(=O)Nn2c(=S)[nH]nc(C…`
CHEMBL1381590	Q4GZG4	—	462.5 Da LogP 4.63 TPSA 116.9	✓ Ro5	Alert	`Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cccc(C(=O)…`
CHEMBL1381627	Q4GZG4	—	458.4 Da LogP 3.57 TPSA 137.3	1 viol.	Alert	`COc1cc(-c2nnc(SCc3cc(=O)oc4cc(O)c(O)cc34)o2)cc(…`
CHEMBL1383078	Q4GZG4	—	470.9 Da LogP 1.09 TPSA 130.8	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(C)Cn3nc(C)…`
CHEMBL1383244	Q4GZG4	—	304.4 Da LogP 2.21 TPSA 53.8	✓ Ro5	Alert	`CCN1C(=O)C(=C/C=C/c2ccco2)C(=O)N(CC)C1=S`
CHEMBL1383312	Q4GZG4	—	279.3 Da LogP 4.05 TPSA 45.8	✓ Ro5	Alert	`CN(C)c1ccc(N=Nc2nc3ccccc3n2C)cc1`
CHEMBL1383849	Q4GZG4	—	505.3 Da LogP 3.90 TPSA 113.0	1 viol.	✓ Clean	`Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(=O)O)c(Br…`
CHEMBL1385494	Q4GZG4	—	557.3 Da LogP 5.48 TPSA 126.7	2 viol.	Alert	`CC1=C/C(=C(/c2cc(C)c(O)c(Br)c2)c2ccccc2S(=O)(=O…`
CHEMBL1386322	Q4GZG4	—	254.4 Da LogP 4.27 TPSA 17.1	✓ Ro5	✓ Clean	`Cc1ccsc1/C=C1\CCc2ccccc2C1=O`
CHEMBL1386802	Q4GZG4	—	413.5 Da LogP 2.12 TPSA 129.7	✓ Ro5	Alert	`N=C1/C(=C\c2ccc(O)c(O)c2)C(=O)N=C2SC(CC(=O)N3CC…`
CHEMBL1387610	Q4GZG4	—	267.2 Da LogP 2.53 TPSA 70.3	✓ Ro5	✓ Clean	`c1ccc(-c2noc(-c3ccc4c(c3)OCO4)n2)nc1`
CHEMBL1387693	Q4GZG4	—	417.5 Da LogP 3.75 TPSA 96.2	✓ Ro5	Alert	`COc1ccc(-n2cccc2/C=C2\C(=N)N3N=C(c4ccco4)SC3=NC…`
CHEMBL1389163	Q4GZG4	—	415.4 Da LogP 3.92 TPSA 69.0	✓ Ro5	Alert	`COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)N3CCc4ccccc4C3)c…`
CHEMBL1389177	Q4GZG4	—	241.3 Da LogP 1.77 TPSA 75.1	✓ Ro5	✓ Clean	`N=C(NOC(=O)c1ccccc1)c1ccccn1`
CHEMBL1390512	Q4GZG4	—	272.4 Da LogP 3.35 TPSA 33.2	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(C(=O)N3CCCC3)cc2)cs1`
CHEMBL1390868	Q4GZG4	—	232.3 Da LogP 3.58 TPSA 17.8	✓ Ro5	✓ Clean	`c1ccc(-c2cn3c(n2)-c2ccccc2C3)cc1`
CHEMBL1391256	Q4GZG4	—	315.4 Da LogP 5.11 TPSA 42.2	1 viol.	✓ Clean	`O=C1CCCC2=C1C(c1ccco1)Nc1ccc3ccccc3c12`
CHEMBL1391547	Q4GZG4	—	292.3 Da LogP 3.61 TPSA 62.2	✓ Ro5	Alert	`O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc…`
CHEMBL1392570	Q4GZG4	—	271.3 Da LogP 1.17 TPSA 80.3	✓ Ro5	✓ Clean	`COc1ccc(C(=O)NNC(=O)c2ccccn2)cc1`
CHEMBL1394649	Q4GZG4	—	499.5 Da LogP 5.28 TPSA 110.6	1 viol.	✓ Clean	`COc1ccc(-c2nc3c(c(SCC(=O)Nc4ccc(C(=O)O)cc4)n2)C…`
CHEMBL1395404	Q4GZG4	—	334.4 Da LogP 2.70 TPSA 80.6	✓ Ro5	✓ Clean	`COc1cc(SC)ccc1C(=O)NNC(=O)c1cc(C)oc1C`
CHEMBL1397359	Q4GZG4	—	367.3 Da LogP 1.86 TPSA 129.9	✓ Ro5	✓ Clean	`COc1ccc(C(=O)OCC(=O)Nc2ncc([N+](=O)[O-])s2)cc1OC`
CHEMBL1397687	Q4GZG4	—	277.3 Da LogP 2.09 TPSA 59.8	✓ Ro5	✓ Clean	`CC1CCN(C(=O)COC(=O)/C=C/c2ccco2)CC1`
CHEMBL1397916	Q4GZG4	—	323.3 Da LogP 2.69 TPSA 63.1	✓ Ro5	✓ Clean	`O=C(NNC(=O)c1ccccc1F)c1cccc(-n2cccc2)c1`
CHEMBL1398964	Q4GZG4	—	410.7 Da LogP 4.54 TPSA 83.1	✓ Ro5	Alert	`O=C(O)c1cc(N2N=C(C(F)(F)F)/C(=C/C=C/c3ccco3)C2=…`
CHEMBL1399010	Q4GZG4	—	224.2 Da LogP 1.23 TPSA 83.8	✓ Ro5	✓ Clean	`COc1cc(O)c(C(C)=O)c(CC(=O)O)c1`
CHEMBL1402010	Q4GZG4	—	289.4 Da LogP 2.02 TPSA 55.2	✓ Ro5	✓ Clean	`c1cc2c(cc1C1=NN=C(NC3CC3)SC1)OCCO2`
CHEMBL1403024	Q4GZG4	—	255.3 Da LogP 1.87 TPSA 77.6	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1`
CHEMBL1514259	Q4GZG4	—	557.5 Da LogP 7.03 TPSA 97.8	2 viol.	✓ Clean	`COc1cc(/C=C(\CCC(=O)O)c2nc3ccccc3s2)ccc1OCC(=O)…`

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`
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]…`
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…`
ZINC101681681	1.000	396.4 Da LogP -1.07 TPSA 159.6	✓ Ro5	✓ Clean	`Cc1n[nH]c(=S)n(NC(=O)/C=C/C(=O)Nn2c(=S)[nH]nc(C…`
ZINC1053710	1.000	312.3 Da LogP 3.31 TPSA 49.4	✓ Ro5	✓ Clean	`O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1ccccc1F`
ZINC12503147	1.000	453.5 Da LogP -0.54 TPSA 184.5	✓ Ro5	✓ Clean	`C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCC(=O…`
ZINC12999952	1.000	498.6 Da LogP 1.55 TPSA 136.7	✓ Ro5	✓ Clean	`COCCN(C(=O)COC(=O)c1cc2c(s1)CCC2)c1c(N)n(Cc2ccc…`
ZINC13704177	1.000	453.5 Da LogP -0.54 TPSA 184.5	✓ Ro5	✓ Clean	`C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O…`
ZINC14768564	1.000	453.5 Da LogP -0.54 TPSA 184.5	✓ Ro5	✓ Clean	`C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N\OCC(=O)…`
ZINC1571639	1.000	212.1 Da LogP -0.71 TPSA 81.2	✓ Ro5	✓ Clean	`O=C1C=C[C@@H](n2cc(F)c(=O)[nH]c2=O)O1`
ZINC1667548	1.000	230.1 Da LogP -0.77 TPSA 160.9	✓ Ro5	Alert	`O=C1C(O)=C([N+](=O)[O-])C(=O)C(O)=C1[N+](=O)[O-]`
ZINC1912212654	1.000	251.3 Da LogP 3.06 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(C=Cc1ccccc1)NCCc1ccccc1`
ZINC196523	1.000	294.1 Da LogP 2.99 TPSA 49.3	✓ Ro5	Alert	`O=C(O)[C@@H]1Nc2ccc(Br)cc2[C@H]2C=CC[C@H]21`
ZINC22911964	1.000	384.4 Da LogP 3.02 TPSA 100.5	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2/C1=N\c1ccc(S(=O)(=O)Nc2nccs2)cc1`
ZINC2297556189	1.000	407.8 Da LogP 3.93 TPSA 91.6	✓ Ro5	✓ Clean	`O=C(O)c1cccc(-n2cccc2C=C2NC(=O)N(c3ccc(Cl)cc3)C…`
ZINC2339055	1.000	288.8 Da LogP 4.00 TPSA 50.7	✓ Ro5	✓ Clean	`Clc1ccccc1Nc1nnc(-c2ccncc2)s1`
ZINC255992358	1.000	453.5 Da LogP -0.54 TPSA 184.5	✓ Ro5	✓ Clean	`C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(=NOCC(=O)O)…`
ZINC255992359	1.000	453.5 Da LogP -0.54 TPSA 184.5	✓ Ro5	✓ Clean	`C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(=NOCC(=O)O)…`
ZINC255992360	1.000	453.5 Da LogP -0.54 TPSA 184.5	✓ Ro5	✓ Clean	`C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NOCC(=O)O…`
ZINC255992361	1.000	453.5 Da LogP -0.54 TPSA 184.5	✓ Ro5	✓ Clean	`C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NOCC(=O)O…`
ZINC2572851	1.000	294.1 Da LogP 2.99 TPSA 49.3	✓ Ro5	Alert	`O=C(O)[C@H]1Nc2ccc(Br)cc2[C@H]2C=CC[C@@H]12`
ZINC2573389	1.000	306.4 Da LogP 3.44 TPSA 72.8	✓ Ro5	✓ Clean	`C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)O)cc1`
ZINC2746967	1.000	376.5 Da LogP 3.11 TPSA 109.5	✓ Ro5	✓ Clean	`NC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)sc2c1…`
ZINC28470742	1.000	453.5 Da LogP -0.54 TPSA 184.5	✓ Ro5	✓ Clean	`C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N\OCC(=O)…`
ZINC299667	1.000	251.3 Da LogP 3.06 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccccc1)NCCc1ccccc1`
ZINC3237721	1.000	321.4 Da LogP 2.16 TPSA 85.6	✓ Ro5	✓ Clean	`O=C(COC(=O)CCC(=O)c1cccs1)NCc1ccco1`
ZINC34237065	1.000	299.3 Da LogP -1.69 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1nc(S)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)…`
ZINC3641751	1.000	407.8 Da LogP 3.93 TPSA 91.6	✓ Ro5	✓ Clean	`O=C(O)c1cccc(-n2cccc2/C=C2/NC(=O)N(c3ccc(Cl)cc3…`
ZINC3830410	1.000	453.5 Da LogP -0.54 TPSA 184.5	✓ Ro5	✓ Clean	`C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCC(=O…`
ZINC3830411	1.000	453.5 Da LogP -0.54 TPSA 184.5	✓ Ro5	✓ Clean	`C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N/OCC(=O)…`
ZINC3843483	1.000	228.2 Da LogP 0.97 TPSA 74.1	✓ Ro5	Alert	`[O-][n+]1c2ccccc2[n+]([O-])c2cc(O)ccc21`
ZINC3913575	1.000	280.3 Da LogP 2.26 TPSA 84.6	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)O)o2)cc1`
ZINC3954595	1.000	330.3 Da LogP 1.53 TPSA 162.5	✓ Ro5	✓ Clean	`Nc1nc(Sc2ccc([N+](=O)[O-])c3nonc23)c2nc[nH]c2n1`
ZINC4468778	1.000	453.5 Da LogP -0.54 TPSA 184.5	✓ Ro5	✓ Clean	`C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O…`
ZINC4712216	1.000	255.1 Da LogP 2.89 TPSA 39.4	✓ Ro5	Alert	`CC1=C/C(=C\c2ccc(Br)o2)C(=O)O1`
ZINC4894264	1.000	376.5 Da LogP 3.11 TPSA 109.5	✓ Ro5	✓ Clean	`NC(=O)c1c(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)sc2c1C…`
ZINC4894267	1.000	376.5 Da LogP 3.11 TPSA 109.5	✓ Ro5	✓ Clean	`NC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)sc2c1C…`
ZINC4894268	1.000	376.5 Da LogP 3.11 TPSA 109.5	✓ Ro5	✓ Clean	`NC(=O)c1c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)sc2c1CC…`
ZINC49581155	1.000	266.3 Da LogP 1.20 TPSA 49.9	✓ Ro5	✓ Clean	`COC(=O)/C(C(C)=O)=C(\C=C\C=C\N(C)C)N(C)C`
ZINC4959623	1.000	294.1 Da LogP 2.99 TPSA 49.3	✓ Ro5	Alert	`O=C(O)[C@@H]1Nc2ccc(Br)cc2[C@@H]2C=CC[C@H]12`
ZINC4959624	1.000	294.1 Da LogP 2.99 TPSA 49.3	✓ Ro5	Alert	`O=C(O)[C@@H]1Nc2ccc(Br)cc2[C@H]2C=CC[C@@H]21`
ZINC4959625	1.000	294.1 Da LogP 2.99 TPSA 49.3	✓ Ro5	Alert	`O=C(O)[C@@H]1Nc2ccc(Br)cc2[C@@H]2C=CC[C@@H]12`
ZINC5030634	1.000	414.4 Da LogP 4.53 TPSA 128.2	✓ Ro5	Alert	`O=C(O)c1cccc2cccc(-c3c4ccc(=O)c(O)c-4oc4c(O)c(O…`
ZINC51164423	1.000	266.3 Da LogP 1.20 TPSA 49.9	✓ Ro5	✓ Clean	`COC(=O)/C(C(C)=O)=C(/C=C/C=C/N(C)C)N(C)C`
ZINC5647928	1.000	212.1 Da LogP -0.71 TPSA 81.2	✓ Ro5	✓ Clean	`O=C1C=C[C@H](n2cc(F)c(=O)[nH]c2=O)O1`
ZINC8402806	1.000	453.5 Da LogP -0.54 TPSA 184.5	✓ Ro5	✓ Clean	`C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N/OCC(=O)…`
ZINC91639	1.000	301.3 Da LogP 1.27 TPSA 84.7	✓ Ro5	✓ Clean	`COC(=O)c1nn(-c2ccc3c(c2)CCN3C(C)=O)cc1O`
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`

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.