Protein profile

VK055_3684

glycogen/starch/alpha-glucan phosphorylases family protein

Genome: KpATCC43816

Gene: AIK82239.1 glgP2 Structure source: Experimental + ColabFold UniProt A0A0H3GYH4

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Amino acids 754

Annotations 8

Features 16

PDB binders 113

Druggability 0.984

Overview

Basic information about this protein and its source genome.

Accession: VK055_3684
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK82239.1 glgP2
Status: annotated
Amino acids: 754
Structure source: Experimental + ColabFold

2.4.1.1

GO:0008184 Catalysis of the reaction: glycogen + phosphate = maltodextrin + alpha-D-glucose 1-phosphate. GO:0005975 The chemical reactions and pathways involving carbohydrates, any of a group of organic compounds based of the general formula Cx(H2O)y. GO:0004645 Catalysis of the reaction: 1,4-alpha-D-glucosyl(n) + phosphate = 1,4-alpha-D-glucosyl(n-1) + alpha-D-glucose 1-phosphate. GO:0030170 Binding to pyridoxal 5' phosphate, 3-hydroxy-5-(hydroxymethyl)-2-methyl4-pyridine carboxaldehyde 5' phosphate, the biologically active form of vitamin B6. GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0042803 Binding to an identical protein to form a homodimer.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 49.565
Human E-value: 1.6099999999999998e-69
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 24.476
Localization: Cytoplasmic
ColabFold pLDDT: 93.86

Selected Druggability evidence

PDB experimental structure

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 0.984

Structure 7TM7

Pocket Pocket 47

P2Rank 0.969

Structure 7TM7

Pocket Pocket 1

ColabFold model

FPocket 0.236 · Pocket 20

P2Rank 0.979 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 145 / 4744 genomes with a hit

Normalized 0.031

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)

2.4.1.1

Gene Ontology (GO)

GO:0008184 Catalysis of the reaction: glycogen + phosphate = maltodextrin + alpha-D-glucose 1-phosphate.
GO:0005975 The chemical reactions and pathways involving carbohydrates, any of a group of organic compounds based of the general formula Cx(H2O)y.
GO:0004645 Catalysis of the reaction: 1,4-alpha-D-glucosyl(n) + phosphate = 1,4-alpha-D-glucosyl(n-1) + alpha-D-glucose 1-phosphate.
GO:0030170 Binding to pyridoxal 5' phosphate, 3-hydroxy-5-(hydroxymethyl)-2-methyl4-pyridine carboxaldehyde 5' phosphate, the biologically active form of vitamin B6.
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0042803 Binding to an identical protein to form a homodimer.
GO:0005980 The chemical reactions and pathways resulting in the breakdown of glycogen, a polydisperse, highly branched glucan composed of chains of D-glucose residues.

Sequence Features

Domain/signature hits from InterPro and related databases.

16 records

Show feature table

Start	End	DB	Term	Name
51	751	Pfam	PF00343	Carbohydrate phosphorylase
51	751	InterPro	IPR000811	Glycosyl transferase, family 35
14	752	SUPERFAMILY	SSF53756	UDP-Glycosyltransferase/glycogen phosphorylase
1	751	CDD	cd04300	GT35_Glycogen_Phosphorylase
18	751	Gene3D	G3DSA:3.40.50.2000	Glycogen Phosphorylase B;
15	752	PANTHER	PTHR11468	GLYCOGEN PHOSPHORYLASE
15	752	InterPro	IPR000811	Glycosyl transferase, family 35
415	737	FunFam	G3DSA:3.40.50.2000:FF:000003	Alpha-1,4 glucan phosphorylase
1	754	PIRSF	PIRSF000460	Glucan_phosphorylase_GlgP
1	754	InterPro	IPR000811	Glycosyl transferase, family 35
410	737	Gene3D	G3DSA:3.40.50.2000	Glycogen Phosphorylase B;
14	751	NCBIfam	TIGR02093	glycogen/starch/alpha-glucan family phosphorylase
14	751	InterPro	IPR011833	Glycogen/starch/alpha-glucan phosphorylase
596	608	ProSitePatterns	PS00102	Phosphorylase pyridoxal-phosphate attachment site.
596	608	InterPro	IPR035090	Phosphorylase pyridoxal-phosphate attachment site
18	414	FunFam	G3DSA:3.40.50.2000:FF:000049	Alpha-1,4 glucan phosphorylase

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

1 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 7TM7	X-ray	1.91 Å	A,B	100.0% 1-754	PDBe RCSB PDBj File	Viewing
ColabFold VK055_3684	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
91				0.984
16				0.59
90				0.549
87				0.479

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	42.83	0.969
2	36.34	0.955
3	34.56	0.95
4	23.71	0.891
5	7.88	0.418

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
20				0.236

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	32.26	0.942
2	6.69	0.34
3	5.27	0.247
4	4.99	0.226
5	4.47	0.19

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.

263 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
0AS	2QN1	P00489	488.7 Da LogP 5.03 TPSA 98.0	1 viol.	✓ Clean	`C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C…`
0MA	2QN2	P00489	470.7 Da LogP 5.98 TPSA 77.8	1 viol.	✓ Clean	`CC1(C[C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2(C=C1)…`
12E	3MRT	P00489	342.4 Da LogP -2.32 TPSA 139.5	1 viol.	✓ Clean	`c1cnccc1/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H]([…`
16F	3MRV	P00489	357.4 Da LogP -2.01 TPSA 146.8	1 viol.	✓ Clean	`c1cc(cc(c1)O)/C=N\NC(=S)N[C@H]2[C@@H]([C@H]([C@…`
16O	3MT7	P00489	420.3 Da LogP -0.95 TPSA 126.6	1 viol.	✓ Clean	`c1cc(ccc1/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H](…`
179	3CUT	P00489	376.4 Da LogP -1.31 TPSA 148.3	1 viol.	✓ Clean	`c1ccc2cc(ccc2c1)NC(=O)C(=O)N[C@H]3[C@@H]([C@H](…`
17S	3MRX	P00489	371.4 Da LogP -1.71 TPSA 135.8	1 viol.	✓ Clean	`COc1ccc(cc1)/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@…`
17T	3MT8	P00489	375.8 Da LogP -1.06 TPSA 126.6	1 viol.	✓ Clean	`c1cc(ccc1/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H](…`
18O	3MT9	P00489	386.4 Da LogP -1.81 TPSA 169.7	1 viol.	✓ Clean	`c1cc(ccc1/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H](…`
18S	3MS2	P00489	355.4 Da LogP -1.41 TPSA 126.6	1 viol.	✓ Clean	`Cc1ccc(cc1)/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H…`
195	1Z6Q	P00489	586.5 Da LogP 5.20 TPSA 228.3	2 viol.	✓ Clean	`c1cc(cc(c1)[N+](=O)[O-])C(=O)Nc2ccc(c(c2)NC(=O)…`
20X	3MQF	P00489	359.4 Da LogP -1.58 TPSA 126.6	1 viol.	✓ Clean	`c1cc(ccc1/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H](…`
21N	3MS4	P00489	409.4 Da LogP -0.70 TPSA 126.6	1 viol.	✓ Clean	`c1cc(ccc1/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H](…`
22O	3MTA	P00489	420.3 Da LogP -0.95 TPSA 126.6	1 viol.	✓ Clean	`c1cc(cc(c1)Br)/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C…`
22S	3MS7	P00489	375.8 Da LogP -1.06 TPSA 126.6	1 viol.	✓ Clean	`c1ccc(c(c1)/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H…`
23V	3MTB	P00489	375.8 Da LogP -1.06 TPSA 126.6	1 viol.	✓ Clean	`c1cc(cc(c1)Cl)/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C…`
24S	3MSC	P00489	386.4 Da LogP -1.81 TPSA 169.7	1 viol.	✓ Clean	`c1ccc(c(c1)/C=N\NC(=S)N[C@H]2[C@@H]([C@H]([C@@H…`
25E	3MTD	P00489	357.4 Da LogP -2.01 TPSA 146.8	1 viol.	Alert	`c1cc(ccc1/C=N\NC(=S)N[C@H]2[C@@H]([C@H]([C@@H](…`
26M	4MHO	P00489	389.4 Da LogP -0.35 TPSA 128.5	✓ Ro5	✓ Clean	`c1ccc(cc1)c2ccc(cc2)OCC(=O)N[C@H]3[C@@H]([C@H](…`
26O	3NC4	P00489	357.4 Da LogP -2.01 TPSA 146.8	1 viol.	Alert	`c1ccc(c(c1)/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H…`
26Q	4MHS	P00489	385.4 Da LogP 0.28 TPSA 119.3	✓ Ro5	✓ Clean	`c1ccc(cc1)c2ccc(cc2)/C=C/C(=O)N[C@H]3[C@@H]([C@…`
26R	4MI3	P00489	367.4 Da LogP -0.10 TPSA 119.3	✓ Ro5	✓ Clean	`C[C@H](Cc1ccc(cc1)C(C)C)C(=O)N[C@H]2[C@@H]([C@H…`
26V	4MI6	P00489	379.5 Da LogP -0.20 TPSA 119.3	✓ Ro5	✓ Clean	`c1cc2c(cc1CCCC(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C…`
26W	4MI9	P00489	353.4 Da LogP -0.34 TPSA 119.3	✓ Ro5	✓ Clean	`CCc1ccc(cc1)[C@H](C)CC(=O)N[C@H]2[C@@H]([C@H]([…`
26Y	4MIC	P00489	351.4 Da LogP -0.26 TPSA 119.3	✓ Ro5	✓ Clean	`CC(C)c1ccc(cc1)/C=C/C(=O)N[C@H]2[C@@H]([C@H]([C…`
2TH	2GJ4	P00489	332.8 Da LogP 3.27 TPSA 65.1	✓ Ro5	✓ Clean	`c1ccc2c(c1)C[C@H]([C@@H]2O)NC(=O)c3cc4cc(sc4[nH…`
376	3CUU	P00489	376.4 Da LogP -1.31 TPSA 148.3	1 viol.	✓ Clean	`c1ccc2c(c1)cccc2NC(=O)C(=O)N[C@H]3[C@@H]([C@H](…`
3TH	2GM9	P00489	345.8 Da LogP 3.18 TPSA 74.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)C[C@H](C(=O)N2)NC(=O)c3cc4cc(sc4[nH]…`
4D0	4YI3	P00489	430.5 Da LogP -0.09 TPSA 148.3	1 viol.	✓ Clean	`c1ccc(cc1)c2ccc(cc2)CCC(=O)NC(=O)N[C@H]3[C@@H](…`
4D1	4YI5	P00489	394.4 Da LogP -0.55 TPSA 148.3	1 viol.	✓ Clean	`CC(C)c1ccc(cc1)/C=C/C(=O)NC(=O)N[C@H]2[C@@H]([C…`
57D	3EBO	P00489	254.2 Da LogP 2.87 TPSA 70.7	✓ Ro5	✓ Clean	`c1ccc(cc1)C2=CC(=O)c3c(cc(cc3O2)O)O`
62N	3ZCQ	P00489	394.3 Da LogP -1.06 TPSA 148.3	1 viol.	✓ Clean	`c1cc(ccc1C(=O)NC(=O)N[C@H]2[C@@H]([C@H]([C@@H](…`
7LS	5MEM	P00489	466.5 Da LogP -0.05 TPSA 169.9	1 viol.	✓ Clean	`c1ccc2c(c1)C(=O)c3cc(ccc3N2)NC4=NC(=O)N(C=C4)[C…`
9GP	3G2J	P00489	237.2 Da LogP -4.11 TPSA 139.5	1 viol.	✓ Clean	`C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)NC(=O)CO)…`
9L2	5O50	P00489	305.3 Da LogP -0.44 TPSA 124.6	✓ Ro5	✓ Clean	`c1ccc(cc1)c2c[nH]c(n2)[C@H]3[C@@H]([C@H]([C@@H]…`
9L8	5O56	P00489	356.4 Da LogP 0.11 TPSA 137.5	✓ Ro5	✓ Clean	`c1ccc2cc(ccc2c1)c3nc([nH]n3)[C@H]4[C@@H]([C@H](…`
9LB	5O54	P00489	306.3 Da LogP -1.05 TPSA 137.5	✓ Ro5	✓ Clean	`c1ccc(cc1)c2[nH]c(nn2)[C@H]3[C@@H]([C@H]([C@@H]…`
AZZ	3BCR	P00489	267.2 Da LogP -0.20 TPSA 133.1	✓ Ro5	Alert	`CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[…`
B0W	5OWY	P00489	351.3 Da LogP -1.32 TPSA 169.0	1 viol.	✓ Clean	`c1cc(ccc1c2[nH]c(nn2)[C@H]3[C@@H]([C@H]([C@@H](…`
B0Z	5OWZ	P00489	375.3 Da LogP 0.01 TPSA 131.7	✓ Ro5	✓ Clean	`c1cc(ccc1c2[nH]c(nn2)[C@H]3[C@@H]([C@H]([C@@H](…`
B1K	5OX1	P00489	337.3 Da LogP -1.00 TPSA 141.0	✓ Ro5	✓ Clean	`COc1ccc(cc1)c2[nH]nc(n2)[C@H]3[C@@H]([C@H]([C@@…`
BIN	1C8L	P00489	406.8 Da LogP 3.58 TPSA 104.8	✓ Ro5	✓ Clean	`CC[n+]1c(c(c(c(c1C(=O)O)C(=O)O)c2ccccc2Cl)C(=O)…`
BN2	1WUT	P00489	487.8 Da LogP 6.02 TPSA 104.7	1 viol.	✓ Clean	`c1ccc(c(c1)C(=O)NC(=O)Nc2cc(c(c(c2)Cl)OCCCCCCC(…`
BN3	1WUY	P00489	445.7 Da LogP 4.85 TPSA 104.7	✓ Ro5	✓ Clean	`c1cc(c(cc1OCCCC(=O)O)Cl)NC(=O)NC(=O)c2ccc(cc2Cl…`
BN4	1WV0	P00489	439.3 Da LogP 4.82 TPSA 104.7	✓ Ro5	✓ Clean	`Cc1c(c(ccc1NC(=O)NC(=O)c2ccc(cc2Cl)Cl)OCCCC(=O)…`
BN5	1WV1	P00489	439.3 Da LogP 4.90 TPSA 104.7	✓ Ro5	✓ Clean	`Cc1c(cccc1OCCCCC(=O)O)NC(=O)NC(=O)c2ccc(cc2Cl)Cl`
CAW	3ZCS	P00489	376.4 Da LogP -0.92 TPSA 148.3	1 viol.	✓ Clean	`c1ccc2c(c1)cccc2C(=O)NC(=O)N[C@H]3[C@@H]([C@H](…`
CFF	1C8L	P00489	194.2 Da LogP -1.03 TPSA 61.8	✓ Ro5	✓ Clean	`Cn1cnc2c1C(=O)N(C(=O)N2C)C`
CGG	5MCB	P00489	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@@H]([C@@…`
CKW	6F3S	P00489	383.4 Da LogP 0.65 TPSA 131.7	✓ Ro5	✓ Clean	`c1ccc(cc1)c2ccc(cc2)c3[nH]c(nn3)[C@H]4[C@@H]([C…`
CNK	6F3U	P00489	357.4 Da LogP 0.14 TPSA 131.7	✓ Ro5	✓ Clean	`c1ccc2c(c1)cccc2c3[nH]c(nn3)[C@H]4[C@@H]([C@H](…`
D1F	4EJ2	P00489	368.4 Da LogP -1.56 TPSA 145.0	✓ Ro5	✓ Clean	`CCCCCC#CC1=CN(C(=O)NC1=O)C2C(C(C(C(O2)CO)O)O)O`
D1I	4EKE	P00489	368.4 Da LogP -0.31 TPSA 138.2	✓ Ro5	✓ Clean	`CCCCCC1=CC2=CN(C(=O)N=C2O1)[C@H]3[C@@H]([C@H]([…`
D1J	4EKY	P00489	340.3 Da LogP -2.34 TPSA 145.0	✓ Ro5	✓ Clean	`CCCC#CC1=CN(C(=O)NC1=O)C2C(C(C(C(O2)CO)O)O)O`
D1K	4EL0	P00489	340.3 Da LogP -1.09 TPSA 138.2	✓ Ro5	✓ Clean	`CCCC1=CC2=CN(C(=O)N=C2O1)[C@H]3[C@@H]([C@H]([C@…`
DK4	3L7C	P00489	294.2 Da LogP -2.37 TPSA 124.8	✓ Ro5	✓ Clean	`C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@H]([C@@H]([C@…`
DK5	3L7D	P00489	363.3 Da LogP 0.47 TPSA 113.7	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)NC2=NC(=O)N(C=C2)[C@H]3C[C@H]([C…`
DKX	3L79	P00489	276.2 Da LogP -2.51 TPSA 124.8	✓ Ro5	✓ Clean	`C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H]([C@@H]([C@H…`
DKY	3L7A	P00489	379.3 Da LogP -0.55 TPSA 133.9	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)NC2=NC(=O)N(C=C2)[C@H]3[C@@H]([C…`
DKZ	3L7B	P00489	275.2 Da LogP -2.22 TPSA 130.8	✓ Ro5	✓ Clean	`C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@H]([C@@H]([C@H…`
DL8	2PYI	P00489	364.4 Da LogP -2.14 TPSA 150.0	✓ Ro5	✓ Clean	`c1ccc(cc1)c2cn(nn2)CC(=O)N[C@H]3[C@@H]([C@H]([C…`
DTT	4CTN	P00489	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@@H]([C@H](CS)O)O)S`
F59	2QLN	P00489	402.4 Da LogP -0.41 TPSA 148.3	1 viol.	✓ Clean	`c1ccc(cc1)c2ccc(cc2)C(=O)NC(=O)N[C@H]3[C@@H]([C…`
F68	2QLM	P00489	340.3 Da LogP -1.77 TPSA 148.3	1 viol.	✓ Clean	`Cc1ccc(cc1)C(=O)NC(=O)N[C@H]2[C@@H]([C@H]([C@@H…`
FRX	2IEI	P00489	446.9 Da LogP 1.68 TPSA 114.5	✓ Ro5	✓ Clean	`c1ccc2c(c1)C[C@@H](C(=O)N2CC(=O)NCCO)NC(=O)c3cc…`
FRY	2IEG	P00489	402.9 Da LogP 1.08 TPSA 104.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)C[C@@H](C(=O)N2CC(=O)N)NC(=O)C3=CC4=…`
GDE	4Z5X	P00489	170.1 Da LogP 0.50 TPSA 98.0	✓ Ro5	Alert	`c1c(cc(c(c1O)O)O)C(=O)O`
GLS	1A8I	P00489	248.2 Da LogP -4.00 TPSA 148.3	1 viol.	✓ Clean	`C([C@@H]1[C@H]([C@@H]([C@H]([C@]2(O1)C(=O)NC(=O…`
HT8	6QA6	P00489	358.4 Da LogP -1.11 TPSA 131.6	✓ Ro5	✓ Clean	`c1ccc2cc(ccc2c1)C3=N[C@]4([C@@H]([C@H]([C@@H]([…`
HTE	6QA8	P00489	308.3 Da LogP -2.27 TPSA 131.6	✓ Ro5	✓ Clean	`c1ccc(cc1)C2=N[C@]3([C@@H]([C@H]([C@@H]([C@H](O…`
HTP	1AXR	P00489	202.2 Da LogP -3.00 TPSA 113.5	✓ Ro5	✓ Clean	`c1c2[n+]([nH]n1)[C@@H]([C@H]([C@@H]([C@H]2O)O)O…`
HTW	6QA7	P00489	358.4 Da LogP -1.11 TPSA 131.6	✓ Ro5	✓ Clean	`c1ccc2c(c1)cccc2C3=N[C@]4([C@@H]([C@H]([C@@H]([…`
IAA	1Z62	P00489	335.3 Da LogP 1.91 TPSA 100.7	✓ Ro5	✓ Clean	`C1C=CC=C\2C1=N/C(=C\3/C4=CC=CCC4=NC3=O)/C2=N/OC…`
IMK	1XKX	P00489	294.3 Da LogP -0.61 TPSA 118.8	✓ Ro5	✓ Clean	`Cc1ccc2c(c1)nc([nH]2)[C@H]3[C@@H]([C@H]([C@@H](…`
IMP	1ABB	P00489	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O…`
JN2	6R0H	P00489	377.4 Da LogP 0.02 TPSA 119.3	✓ Ro5	✓ Clean	`c1cc(cc(c1)C(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H…`
JNB	6R0I	P00489	359.4 Da LogP -0.12 TPSA 119.3	✓ Ro5	✓ Clean	`c1ccc(cc1)c2ccc(cc2)C(=O)N[C@H]3[C@@H]([C@H]([C…`
KOT	3G2H	P00489	307.3 Da LogP -1.08 TPSA 120.9	✓ Ro5	✓ Clean	`c1ccc(cc1)c2cn(nn2)[C@H]3[C@@H]([C@H]([C@@H]([C…`
KS2	5LRD	P00489	321.3 Da LogP -0.70 TPSA 131.7	✓ Ro5	✓ Clean	`Cc1ccc(cc1)c2[nH]c(nn2)[C@H]3[C@@H]([C@H]([C@@H…`
KUQ	6S4H	P00489	306.3 Da LogP -0.41 TPSA 118.8	✓ Ro5	✓ Clean	`c1ccc(cc1)c2[nH]cc(n2)[C@H]3[C@@H]([C@H]([C@@H]…`
KV5	6S4O	P00489	356.4 Da LogP 0.74 TPSA 118.8	✓ Ro5	✓ Clean	`c1ccc2cc(ccc2c1)c3[nH]cc(n3)[C@H]4[C@@H]([C@H](…`
KVE	6S4P	P00489	373.4 Da LogP 1.48 TPSA 103.0	✓ Ro5	✓ Clean	`c1ccc2cc(ccc2c1)c3csc(n3)[C@H]4[C@@H]([C@H]([C@…`
KVH	6S4R	P00489	373.4 Da LogP 1.48 TPSA 103.0	✓ Ro5	✓ Clean	`c1ccc2cc(ccc2c1)c3nc(cs3)[C@H]4[C@@H]([C@H]([C@…`
KVN	6S52	P00489	308.3 Da LogP -1.69 TPSA 133.8	✓ Ro5	✓ Clean	`c1ccc(cc1)c2nnn(n2)[C@H]3[C@@H]([C@H]([C@@H]([C…`
KVQ	6S51	P00489	323.4 Da LogP 0.32 TPSA 103.0	✓ Ro5	✓ Clean	`c1ccc(cc1)c2nc(cs2)[C@H]3[C@@H]([C@H]([C@@H]([C…`
KVW	6S4K	P00489	323.4 Da LogP 0.32 TPSA 103.0	✓ Ro5	✓ Clean	`c1ccc(cc1)c2csc(n2)[C@H]3[C@@H]([C@H]([C@@H]([C…`
LEW	3G2L	P00489	357.4 Da LogP 0.07 TPSA 120.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)cccc2c3cn(nn3)[C@H]4[C@@H]([C@H]([C@…`
M07	2QRG	P00489	325.3 Da LogP -1.01 TPSA 121.0	✓ Ro5	✓ Clean	`COc1ccc(cc1)C2=NO[C@]3(C2)[C@@H]([C@H]([C@@H]([…`
M08	2QRH	P00489	295.3 Da LogP -1.02 TPSA 111.7	✓ Ro5	✓ Clean	`c1ccc(cc1)C2=NO[C@]3(C2)[C@@H]([C@H]([C@@H]([C@…`
M09	2QRM	P00489	342.3 Da LogP -1.27 TPSA 154.6	✓ Ro5	✓ Clean	`c1cc(ccc1C2C[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)…`
M7C	4CTO	P00489	368.4 Da LogP -1.78 TPSA 148.7	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)/N=C\2/NC(=O)[C@]3(S2)[C@@H]([C@…`
M8P	4CTN	P00489	418.4 Da LogP -0.63 TPSA 148.7	✓ Ro5	✓ Clean	`c1ccc2cc(ccc2c1)C(=O)/N=C\3/NC(=O)[C@]4(S3)[C@@…`
MIF	4CTM	P00489	264.3 Da LogP -3.05 TPSA 143.1	1 viol.	✓ Clean	`C([C@@H]1[C@H]([C@@H]([C@H]([C@]2(O1)C(=O)NC(=N…`
N85	3ZCV	P00489	365.3 Da LogP -1.59 TPSA 164.1	1 viol.	✓ Clean	`c1ccc2c(c1)cc([nH]2)C(=O)NC(=O)N[C@H]3[C@@H]([C…`
NTZ	1NOI	P00489	202.2 Da LogP -3.02 TPSA 124.5	✓ Ro5	✓ Clean	`C([C@@H]1[C@H]([C@@H]([C@H](c2n1nnn2)O)O)O)O`
O9Q	6Y55	P00489	268.3 Da LogP 3.18 TPSA 70.7	✓ Ro5	✓ Clean	`Cc1cccc(c1)C2=CC(=O)c3c(cc(cc3O2)O)O`
O9T	6Y5C	P00489	268.3 Da LogP 3.18 TPSA 70.7	✓ Ro5	✓ Clean	`Cc1ccc(cc1)C2=CC(=O)c3c(cc(cc3O2)O)O`
O9Z	6Y5O	P00489	272.2 Da LogP 3.01 TPSA 70.7	✓ Ro5	✓ Clean	`c1cc(ccc1C2=CC(=O)c3c(cc(cc3O2)O)O)F`
OAK	3G2N	P00489	283.3 Da LogP -1.78 TPSA 119.3	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H]…`
PDP	1ABB	P00489	327.1 Da LogP 0.63 TPSA 163.5	✓ Ro5	✓ Clean	`Cc1c(c(c(cn1)CO[P@](=O)(O)OP(=O)(O)O)C=O)O`
PLR	2GJ4	P00489	233.2 Da LogP 1.01 TPSA 99.9	✓ Ro5	✓ Clean	`Cc1c(cnc(c1O)C)COP(=O)(O)O`
QUE	4MRA	P00489	302.2 Da LogP 1.99 TPSA 131.4	✓ Ro5	Alert	`c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O`
RDD	3BD6	P00489	261.2 Da LogP -4.16 TPSA 157.6	✓ Ro5	✓ Clean	`C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C(=O)NC(=O)NC2…`
REF	4YUA	P00489	302.2 Da LogP 1.31 TPSA 141.3	✓ Ro5	Alert	`c1c2c-3c(c(c1O)O)OC(=O)c4c3c(c(c(c4)O)O)OC2=O`
RUG	3G2I	P00489	261.2 Da LogP -3.26 TPSA 141.1	✓ Ro5	✓ Clean	`c1c(nnn1[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O…`
S06	2QRP	P00489	347.4 Da LogP -0.02 TPSA 111.4	✓ Ro5	✓ Clean	`c1ccc2cc(ccc2c1)C3C[C@]4([C@@H]([C@H]([C@@H]([C…`
S13	2QRQ	P00489	311.3 Da LogP -0.87 TPSA 111.4	✓ Ro5	✓ Clean	`Cc1ccc(cc1)C2C[C@]3([C@@H]([C@H]([C@@H]([C@H](O…`
SKY	3G2K	P00489	357.4 Da LogP 0.07 TPSA 120.9	✓ Ro5	✓ Clean	`c1ccc2cc(ccc2c1)c3cn(nn3)[C@H]4[C@@H]([C@H]([C@…`
THM	3BCU	P00489	242.2 Da LogP -1.51 TPSA 104.6	✓ Ro5	✓ Clean	`CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O`
VO4	2AZD	P00490	114.9 Da LogP -3.69 TPSA 86.2	✓ Ro5	✓ Clean	`[O-][V](=O)([O-])[O-]`
Z15	3NP7	P00489	306.7 Da LogP -0.73 TPSA 130.6	1 viol.	✓ Clean	`c1c(c(cc(c1O)Cl)O)[C@H]2[C@@H]([C@H]([C@@H]([C@…`
Z2T	3NP9	P00489	320.7 Da LogP -0.43 TPSA 119.6	✓ Ro5	✓ Clean	`COc1cc(c(c(c1)Cl)O)[C@H]2[C@@H]([C@H]([C@@H]([C…`
Z57	3NPA	P00489	351.1 Da LogP -0.62 TPSA 130.6	1 viol.	✓ Clean	`c1c(c(cc(c1O)Br)O)[C@H]2[C@@H]([C@H]([C@@H]([C@…`

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
CHEMBL3322297	P11217	8.80	169.1 Da LogP -0.08 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(O)C1=C(C(=O)O)NC=CC1`
CHEMBL134802	P11217	8.52	473.4 Da LogP 4.58 TPSA 169.0	✓ Ro5	✓ Clean	`O=C(Nc1cc2ccccc2cc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1…`
CHEMBL115651	P11217	8.22	504.4 Da LogP 5.24 TPSA 104.1	2 viol.	✓ Clean	`CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C(C(=O…`
CHEMBL434025	Q9ET01	8.22	503.4 Da LogP 4.15 TPSA 108.2	1 viol.	✓ Clean	`O=C(NCCOCCOCCNC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cc2cc…`
CHEMBL3323454	P00489	8.15	504.6 Da LogP 5.33 TPSA 104.7	2 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Cc2cc3ccccc3cc2C(=O)N[C@H](C(=O…`
CHEMBL113736	P11217	8.08	420.9 Da LogP 3.23 TPSA 106.9	✓ Ro5	✓ Clean	`CCN1C(C)=C(C(=O)NCC(C)C)C(c2ccccc2Cl)C(C(=O)O)=…`
CHEMBL133911	P11217	8.05	441.3 Da LogP 3.57 TPSA 169.0	✓ Ro5	✓ Clean	`O=C(Nc1c(F)cccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc(…`
CHEMBL423509	P11217	8.00	514.9 Da LogP 4.50 TPSA 147.3	1 viol.	✓ Clean	`CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C(C(=O…`
CHEMBL326950	P11217	7.97	454.9 Da LogP 3.77 TPSA 106.9	✓ Ro5	✓ Clean	`CCN1C(C)=C(C(=O)NCc2ccccc2)C(c2ccccc2Cl)C(C(=O)…`
CHEMBL115341	P11217	7.96	530.0 Da LogP 4.61 TPSA 122.6	1 viol.	✓ Clean	`COc1ccc(CN2C(C)=C(C(=O)OC(C)C)C(c3ccccc3Cl)C(C(…`
CHEMBL324288	P11217	7.96	373.4 Da LogP 2.75 TPSA 104.1	✓ Ro5	✓ Clean	`CCN1C(C)=C(C(=O)OC(C)C)[C@@H](c2ccccc2)C(C(=O)O…`
CHEMBL133832	P11217	7.92	462.8 Da LogP 5.33 TPSA 125.8	1 viol.	✓ Clean	`O=C(Nc1cc2ccccc2cc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1…`
CHEMBL440528	P11217	7.92	458.4 Da LogP 4.68 TPSA 135.1	✓ Ro5	✓ Clean	`COc1ccnc(C(=O)Nc2cc3ccccc3cc2Oc2ccc(C(=O)O)c(C(…`
CHEMBL114226	P11217	7.89	406.9 Da LogP 2.98 TPSA 106.9	✓ Ro5	✓ Clean	`CCN1C(C)=C(C(=O)NC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C…`
CHEMBL139472	P11217	7.85	339.8 Da LogP 3.11 TPSA 74.0	✓ Ro5	✓ Clean	`O=C(N[C@@H]1Cc2ccccc2NC1=O)c1cc2cc(Cl)ccc2[nH]1`
CHEMBL134152	P09811	7.80	412.8 Da LogP 4.18 TPSA 125.8	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc(Cl)…`
CHEMBL132201	P09811	7.72	403.4 Da LogP 3.39 TPSA 149.6	✓ Ro5	✓ Clean	`N#Cc1ccnc(C(=O)Nc2ccccc2Oc2ccc(C(=O)O)c(C(=O)O)…`
CHEMBL114846	P11217	7.70	392.8 Da LogP 2.59 TPSA 106.9	✓ Ro5	✓ Clean	`CCNC(=O)C1=C(C)N(CC)C(C(=O)O)=C(C(=O)O)C1c1cccc…`
CHEMBL131644	P09811	7.62	408.4 Da LogP 3.53 TPSA 135.1	✓ Ro5	✓ Clean	`COc1ccnc(C(=O)Nc2ccccc2Oc2ccc(C(=O)O)c(C(=O)O)c…`
CHEMBL2030481	P00489	7.62	504.3 Da LogP 5.56 TPSA 96.6	2 viol.	✓ Clean	`O=C(O)c1ccccc1-n1cc(C(=O)O)c(=O)c2cc(Cc3c(F)cc(…`
CHEMBL132191	P11217	7.60	423.3 Da LogP 3.43 TPSA 169.0	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc([N+…`
CHEMBL114731	P11217	7.58	469.9 Da LogP 4.59 TPSA 104.1	✓ Ro5	✓ Clean	`CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C(C(=O…`
CHEMBL113762	P11217	7.54	504.4 Da LogP 5.24 TPSA 104.1	2 viol.	✓ Clean	`CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C(C(=O…`
CHEMBL133274	P11217	7.54	456.5 Da LogP 5.24 TPSA 125.8	1 viol.	✓ Clean	`CCc1ccnc(C(=O)Nc2cc3ccccc3cc2Oc2ccc(C(=O)O)c(C(…`
6NE	P00489	7.51	356.4 Da LogP 0.74 TPSA 118.8	✓ Ro5	✓ Clean	`c1ccc2cc(ccc2c1)c3cnc([nH]3)[C@H]4[C@@H]([C@H](…`
CHEMBL337332	P11217	7.50	353.8 Da LogP 3.14 TPSA 65.2	✓ Ro5	✓ Clean	`CN1C(=O)C(NC(=O)c2cc3cc(Cl)ccc3[nH]2)Cc2ccccc21`
CHEMBL115441	P11217	7.43	538.8 Da LogP 5.90 TPSA 104.1	2 viol.	✓ Clean	`CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C(C(=O…`
CHEMBL139461	P11217	7.42	339.8 Da LogP 3.11 TPSA 74.0	✓ Ro5	✓ Clean	`O=C(NC1Cc2ccccc2NC1=O)c1cc2cc(Cl)ccc2[nH]1`
CHEMBL134854	P11217	7.41	339.8 Da LogP 3.11 TPSA 74.0	✓ Ro5	✓ Clean	`O=C(N[C@H]1Cc2ccccc2NC1=O)c1cc2cc(Cl)ccc2[nH]1`
CHEMBL334272	P11217	7.39	538.8 Da LogP 5.90 TPSA 104.1	2 viol.	✓ Clean	`CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C(C(=O…`
CHEMBL3323453	P00489	7.35	425.9 Da LogP 2.71 TPSA 102.5	✓ Ro5	✓ Clean	`O=C(N[C@@H](Cc1ccccc1)C(=O)N1CC(C(=O)O)C1)c1c[n…`
CHEMBL114271	P11217	7.28	461.8 Da LogP 3.95 TPSA 104.1	✓ Ro5	✓ Clean	`CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C(C(=O…`
CHEMBL136327	P11217	7.26	353.8 Da LogP 3.50 TPSA 74.0	✓ Ro5	✓ Clean	`O=C(NC1CCc2ccccc2NC1=O)c1cc2cc(Cl)ccc2[nH]1`
CHEMBL342880	P11217	7.26	371.8 Da LogP 3.28 TPSA 65.2	✓ Ro5	✓ Clean	`CN1C(=O)C(NC(=O)c2cc3cc(Cl)cc(F)c3[nH]2)Cc2cccc…`
CHEMBL136218	P11217	7.25	319.4 Da LogP 2.49 TPSA 65.2	✓ Ro5	✓ Clean	`CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)Cc2ccccc21`
CHEMBL133923	P11217	7.24	442.4 Da LogP 4.98 TPSA 125.8	✓ Ro5	✓ Clean	`Cc1ccnc(C(=O)Nc2cc3ccccc3cc2Oc2ccc(C(=O)O)c(C(=…`
CHEMBL136182	P11217	7.24	353.8 Da LogP 3.14 TPSA 65.2	✓ Ro5	✓ Clean	`CN1C(=O)[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)Cc2ccc…`
CHEMBL337012	P11217	7.24	353.8 Da LogP 3.14 TPSA 65.2	✓ Ro5	✓ Clean	`CN1C(=O)[C@@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)Cc2cc…`
CHEMBL132640	P11217	7.22	430.8 Da LogP 4.32 TPSA 125.8	✓ Ro5	✓ Clean	`O=C(Nc1c(F)cccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc(…`
CHEMBL422632	P11217	7.16	353.8 Da LogP 3.14 TPSA 65.2	✓ Ro5	✓ Clean	`CN1C(=O)C(NC(=O)c2cc3ccc(Cl)cc3[nH]2)Cc2ccccc21`
CHEMBL134793	P11217	7.14	398.3 Da LogP 3.25 TPSA 65.2	✓ Ro5	✓ Clean	`CN1C(=O)C(NC(=O)c2cc3cc(Br)ccc3[nH]2)Cc2ccccc21`
CHEMBL337224	P11217	7.10	496.4 Da LogP 5.69 TPSA 125.8	1 viol.	✓ Clean	`O=C(Nc1cc2ccccc2cc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1…`
CHEMBL134797	P11217	7.08	353.8 Da LogP 3.50 TPSA 74.0	✓ Ro5	✓ Clean	`O=C(N[C@@H]1CCc2ccccc2NC1=O)c1cc2cc(Cl)ccc2[nH]1`
CHEMBL136168	P11217	7.06	353.8 Da LogP 3.14 TPSA 65.2	✓ Ro5	✓ Clean	`CN1C(=O)C(NC(=O)c2cc3cccc(Cl)c3[nH]2)Cc2ccccc21`
CHEMBL136573	P11217	7.05	337.4 Da LogP 2.62 TPSA 65.2	✓ Ro5	✓ Clean	`CN1C(=O)C(NC(=O)c2cc3cc(F)ccc3[nH]2)Cc2ccccc21`
CHEMBL117483	P11217	7.04	538.8 Da LogP 5.90 TPSA 104.1	2 viol.	✓ Clean	`CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C(C(=O…`
CHEMBL136572	P11217	7.01	333.4 Da LogP 2.79 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1ccc2[nH]c(C(=O)NC3Cc4ccccc4N(C)C3=O)cc2c1`
CHEMBL342364	P11217	6.98	367.8 Da LogP 3.53 TPSA 65.2	✓ Ro5	✓ Clean	`CN1C(=O)C(NC(=O)c2cc3cc(Cl)ccc3[nH]2)CCc2ccccc21`
CHEMBL133114	P11217	6.96	441.3 Da LogP 3.57 TPSA 169.0	✓ Ro5	✓ Clean	`O=C(Nc1cc(F)ccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc(…`
CHEMBL133603	P11217	6.96	426.4 Da LogP 3.67 TPSA 135.1	✓ Ro5	✓ Clean	`COc1ccnc(C(=O)Nc2c(F)cccc2Oc2ccc(C(=O)O)c(C(=O)…`
CHEMBL137196	P11217	6.96	344.4 Da LogP 2.36 TPSA 89.0	✓ Ro5	✓ Clean	`CN1C(=O)C(NC(=O)c2cc3cc(C#N)ccc3[nH]2)Cc2ccccc21`
CHEMBL194177	P11217	6.96	361.4 Da LogP 2.92 TPSA 102.1	✓ Ro5	✓ Clean	`Cn1c(=O)c(Nc2ccc(C(=O)Nc3ccon3)cc2)nc2ccccc21`
CHEMBL194356	P11217	6.96	390.5 Da LogP 3.67 TPSA 76.0	✓ Ro5	✓ Clean	`Cn1c(=O)c(Nc2ccc(C(=O)NCc3cccs3)cc2)nc2ccccc21`
CHEMBL138822	P11217	6.92	364.4 Da LogP 2.39 TPSA 108.3	✓ Ro5	✓ Clean	`CN1C(=O)C(NC(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)…`
CHEMBL194807	P11217	6.92	374.4 Da LogP 3.20 TPSA 89.2	✓ Ro5	✓ Clean	`Cn1c(=O)c(Nc2ccc(C(=O)NCc3ccco3)cc2)nc2ccccc21`
9LE	P00489	6.90	355.4 Da LogP 0.71 TPSA 124.6	✓ Ro5	✓ Clean	`c1ccc2cc(ccc2c1)c3c[nH]c(n3)[C@H]4[C@@H]([C@H](…`
CHEMBL319136	Q9ET01	6.89	399.9 Da LogP 2.61 TPSA 85.4	✓ Ro5	✓ Clean	`CN(C)C(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc…`
CHEMBL114950	P11217	6.86	407.9 Da LogP 3.41 TPSA 104.1	✓ Ro5	✓ Clean	`CCN1C(C)=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C…`
CHEMBL193734	P11217	6.85	408.5 Da LogP 3.81 TPSA 76.0	✓ Ro5	✓ Clean	`Cn1c(=O)c(Nc2ccc(C(=O)NCc3cccs3)cc2)nc2cc(F)ccc…`
CHEMBL442404	P11217	6.85	472.4 Da LogP 5.19 TPSA 156.1	1 viol.	✓ Clean	`O=C(Nc1cc2ccccc2cc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1…`
CHEMBL196637	P11217	6.80	376.4 Da LogP 4.07 TPSA 87.1	✓ Ro5	✓ Clean	`O=C(NCc1cccs1)c1ccc(Nc2nc3ccccc3nc2O)cc1`
CHEMBL490175	P00489	6.80	363.4 Da LogP 0.39 TPSA 111.7	✓ Ro5	✓ Clean	`OC[C@H]1O[C@]2(ON=C(c3ccc4ccccc4c3)S2)[C@H](O)[…`
CHEMBL323707	P11217	6.76	379.8 Da LogP 3.52 TPSA 116.4	✓ Ro5	✓ Clean	`CC1=NC(C(=O)O)=C(C(=O)O)C(c2ccccc2Cl)/C1=C(\O)O…`
CHEMBL326810	P11217	6.75	504.4 Da LogP 5.24 TPSA 104.1	2 viol.	✓ Clean	`CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C(C(=O…`
CHEMBL3916767	P00489	6.75	471.9 Da LogP 2.85 TPSA 102.5	✓ Ro5	✓ Clean	`O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)C(=O)N1CCC(O)CC1)…`
CHEMBL115395	P11217	6.73	538.8 Da LogP 5.90 TPSA 104.1	2 viol.	✓ Clean	`CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C(C(=O…`
CHEMBL196687	P11217	6.72	404.5 Da LogP 4.15 TPSA 76.0	✓ Ro5	✓ Clean	`CCn1c(=O)c(Nc2ccc(C(=O)NCc3cccs3)cc2)nc2ccccc21`
CHEMBL372862	P11217	6.72	391.5 Da LogP 3.06 TPSA 88.9	✓ Ro5	✓ Clean	`Cn1c(=O)c(Nc2ccc(C(=O)NCc3cccs3)cc2)nc2cccnc21`
CHEMBL196001	P11217	6.70	360.4 Da LogP 2.65 TPSA 104.7	✓ Ro5	✓ Clean	`Cn1c(=O)c(Nc2ccc(C(=O)Nc3cc[nH]n3)cc2)nc2ccccc21`
CHEMBL1644919	P00489	6.68	731.0 Da LogP 11.42 TPSA 83.8	2 viol.	✓ Clean	`C=C(C)[C@@H]1CC[C@]2(COC(c3ccccc3)(c3ccccc3)c3c…`
6MY	P00489	6.65	306.3 Da LogP -0.41 TPSA 118.8	✓ Ro5	✓ Clean	`c1ccc(cc1)c2cnc([nH]2)[C@H]3[C@@H]([C@H]([C@@H]…`
CHEMBL115045	P11217	6.63	538.8 Da LogP 5.90 TPSA 104.1	2 viol.	✓ Clean	`CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C(C(=O…`
CHEMBL136712	P11217	6.62	353.8 Da LogP 3.50 TPSA 74.0	✓ Ro5	✓ Clean	`O=C(N[C@H]1CCc2ccccc2NC1=O)c1cc2cc(Cl)ccc2[nH]1`
CHEMBL440386	P11217	6.55	404.5 Da LogP 3.98 TPSA 76.0	✓ Ro5	✓ Clean	`Cc1ccc2nc(Nc3ccc(C(=O)NCc4cccs4)cc3)c(=O)n(C)c2…`
CHEMBL133745	P09811	6.52	440.3 Da LogP 4.17 TPSA 156.1	✓ Ro5	✓ Clean	`O=C(Nc1c(F)cccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1ccc…`
CHEMBL382077	P11217	6.50	420.5 Da LogP 3.12 TPSA 96.2	✓ Ro5	✓ Clean	`O=C(NCc1cccs1)c1ccc(Nc2nc3ccccc3n(CCO)c2=O)cc1`
CHEMBL370173	P11217	6.46	489.6 Da LogP 3.46 TPSA 88.5	✓ Ro5	✓ Clean	`O=C(NCc1cccs1)c1ccc(Nc2nc3ccccc3n(CCN3CCOCC3)c2…`
VMP	P00489	6.46	376.4 Da LogP -0.92 TPSA 148.3	1 viol.	✓ Clean	`c1ccc2cc(ccc2c1)C(=O)NC(=O)N[C@H]3[C@@H]([C@H](…`
CHEMBL215137	P09811	6.43	169.6 Da LogP -1.91 TPSA 72.7	✓ Ro5	✓ Clean	`Cl.OC[C@H]1NC[C@@H](O)[C@@H]1O`
KS3	P00489	6.39	357.4 Da LogP 0.14 TPSA 131.7	✓ Ro5	✓ Clean	`c1ccc2cc(ccc2c1)c3nc([nH]n3)[C@H]4[C@@H]([C@H](…`
CHEMBL373082	P11217	6.38	487.6 Da LogP 4.62 TPSA 79.3	✓ Ro5	✓ Clean	`O=C(NCc1cccs1)c1ccc(Nc2nc3ccccc3n(CCN3CCCCC3)c2…`
OFF	P00489	6.34	456.4 Da LogP 2.21 TPSA 167.7	✓ Ro5	✓ Clean	`c1cc(ccc1\C=C\C(=O)O[C@@H](CC(=O)O)[C@H](C(=O)O…`
CHEMBL132430	P11217	6.33	504.2 Da LogP 4.13 TPSA 125.8	1 viol.	✓ Clean	`O=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc(I)c…`
CHEMBL194245	P11217	6.32	377.4 Da LogP 3.39 TPSA 88.9	✓ Ro5	✓ Clean	`Cn1c(=O)c(Nc2ccc(C(=O)Nc3nccs3)cc2)nc2ccccc21`
CHI	P11217	6.30	443.9 Da LogP 3.28 TPSA 85.4	✓ Ro5	✓ Clean	`c1cc(ccc1C[C@@H](C(=O)N2CCC(CC2)O)NC(=O)c3cc4cc…`
CHEMBL337378	P11217	6.26	387.4 Da LogP 3.50 TPSA 65.2	✓ Ro5	✓ Clean	`CN1C(=O)C(NC(=O)c2cc3cc(C(F)(F)F)ccc3[nH]2)Cc2c…`
CHEMBL372478	P11217	6.24	481.6 Da LogP 4.77 TPSA 88.9	✓ Ro5	✓ Clean	`O=C(NCc1cccs1)c1ccc(Nc2nc3ccccc3n(CCc3ccccn3)c2…`
CHEMBL594021	P00489	6.20	345.4 Da LogP 0.13 TPSA 111.7	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@]2(CC(c3ccc4ccccc4c3)=NO2)[C@H](O)…`
CHEMBL130055	P11217	6.19	430.8 Da LogP 4.32 TPSA 125.8	✓ Ro5	✓ Clean	`O=C(Nc1cc(F)ccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc(…`
B1W	P00489	6.17	322.3 Da LogP -1.43 TPSA 157.7	1 viol.	✓ Clean	`c1cc(ccc1c2[nH]c(nn2)[C@H]3[C@@H]([C@H]([C@@H](…`
IFM	P09811	6.17	147.2 Da LogP -2.08 TPSA 72.7	✓ Ro5	✓ Clean	`C1[C@@H]([C@H]([C@@H](CN1)O)O)CO`
F85	P00489	6.16	382.4 Da LogP -0.78 TPSA 148.3	1 viol.	✓ Clean	`CC(C)(C)c1ccc(cc1)C(=O)NC(=O)N[C@H]2[C@@H]([C@H…`
CHEMBL371986	P11217	6.15	361.4 Da LogP 2.92 TPSA 102.1	✓ Ro5	✓ Clean	`Cn1c(=O)c(Nc2ccc(NC(=O)c3ccno3)cc2)nc2ccccc21`
CHEMBL372696	P11217	6.15	447.6 Da LogP 3.69 TPSA 79.3	✓ Ro5	✓ Clean	`CN(C)CCn1c(=O)c(Nc2ccc(C(=O)NCc3cccs3)cc2)nc2cc…`
CHEMBL425918	P11217	6.14	361.4 Da LogP 2.92 TPSA 102.1	✓ Ro5	✓ Clean	`Cn1c(=O)c(Nc2ccc(NC(=O)c3ccon3)cc2)nc2ccccc21`
CJW	P00489	6.11	401.4 Da LogP -0.16 TPSA 169.0	1 viol.	✓ Clean	`c1cc(cc2c1cc(cc2)C(=O)O)c3nc([nH]n3)[C@H]4[C@@H…`
CKZ	P00489	6.08	395.4 Da LogP 0.56 TPSA 131.7	✓ Ro5	✓ Clean	`c1ccc-2c(c1)Cc3c2ccc(c3)c4[nH]c(nn4)[C@H]5[C@@H…`
G27	P00489	6.08	265.4 Da LogP 0.27 TPSA 63.9	✓ Ro5	✓ Clean	`c1ccc(cc1)CCC[N@@]2C[C@@H]([C@H]([C@@H](C2)O)O)…`
CHEMBL133109	P11217	6.07	428.4 Da LogP 4.68 TPSA 125.8	✓ Ro5	✓ Clean	`O=C(Nc1cc2ccccc2cc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1…`
CHEMBL138069	P11217	6.07	347.4 Da LogP 3.05 TPSA 65.2	✓ Ro5	✓ Clean	`CCc1ccc2[nH]c(C(=O)NC3Cc4ccccc4N(C)C3=O)cc2c1`

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
ZINC11592709	1.000	267.2 Da LogP -0.20 TPSA 133.1	✓ Ro5	Alert	`Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c…`
ZINC13382393	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O…`
ZINC13382394	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(/C=C\c1ccc(O)c(O)c1)O[C@H]1C[C@](O)(C(=O)O)…`
ZINC13508092	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O…`
ZINC13780526	1.000	399.9 Da LogP 2.61 TPSA 85.4	✓ Ro5	✓ Clean	`CN(C)C(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)c1cc2…`
ZINC13780527	1.000	399.9 Da LogP 2.61 TPSA 85.4	✓ Ro5	✓ Clean	`CN(C)C(=O)[C@H](O)[C@@H](Cc1ccccc1)NC(=O)c1cc2c…`
ZINC13780528	1.000	399.9 Da LogP 2.61 TPSA 85.4	✓ Ro5	✓ Clean	`CN(C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c…`
ZINC13783510	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1C[C@@](O)(C(=O)O…`
ZINC14918972	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1C[C@@](O)(C(=O)…`
ZINC14951284	1.000	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C…`
ZINC1529781	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1C[C@](O)(C(=O)O)…`
ZINC1532490	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1C[C@](O)(C(=O)O)…`
ZINC1532551	1.000	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@…`
ZINC1532763	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1C[C@@](O)(C(=O)O…`
ZINC1544567	1.000	399.9 Da LogP 2.61 TPSA 85.4	✓ Ro5	✓ Clean	`CN(C)C(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc…`
ZINC1599733	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O…`
ZINC16969369	1.000	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@…`
ZINC17263588	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1C[C@](O)(C(=O)O)…`
ZINC1857626924	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C…`
ZINC18825325	1.000	401.8 Da LogP 3.30 TPSA 94.1	✓ Ro5	✓ Clean	`CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc…`
ZINC18825328	1.000	401.8 Da LogP 3.30 TPSA 94.1	✓ Ro5	✓ Clean	`CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc2…`
ZINC1903865813	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C…`
ZINC1903865814	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C…`
ZINC1903865818	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C…`
ZINC21288966	1.000	401.8 Da LogP 3.30 TPSA 94.1	✓ Ro5	✓ Clean	`CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc2…`
ZINC2138728	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O…`
ZINC29416077	1.000	401.8 Da LogP 3.30 TPSA 94.1	✓ Ro5	✓ Clean	`CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc…`
ZINC3776693	1.000	407.9 Da LogP 3.41 TPSA 104.1	✓ Ro5	✓ Clean	`CCN1C(C)=C(C(=O)OC(C)C)[C@H](c2ccccc2Cl)C(C(=O)…`
ZINC3779042	1.000	267.2 Da LogP -0.20 TPSA 133.1	✓ Ro5	Alert	`Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=…`
ZINC3831618	1.000	267.2 Da LogP -0.20 TPSA 133.1	✓ Ro5	Alert	`Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=…`
ZINC3831619	1.000	267.2 Da LogP -0.20 TPSA 133.1	✓ Ro5	Alert	`Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O…`
ZINC3831620	1.000	267.2 Da LogP -0.20 TPSA 133.1	✓ Ro5	Alert	`Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)c(…`
ZINC3831621	1.000	267.2 Da LogP -0.20 TPSA 133.1	✓ Ro5	Alert	`Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)c(=…`
ZINC3872446	1.000	302.2 Da LogP 1.31 TPSA 141.3	✓ Ro5	Alert	`O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23`
ZINC3947475	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O…`
ZINC3947476	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](O)(C(=O)…`
ZINC3978074	1.000	267.2 Da LogP -0.20 TPSA 133.1	✓ Ro5	Alert	`Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(…`
ZINC3993547	1.000	407.9 Da LogP 3.41 TPSA 104.1	✓ Ro5	✓ Clean	`CCN1C(C)=C(C(=O)OC(C)C)[C@@H](c2ccccc2Cl)C(C(=O…`
ZINC409421828	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O…`
ZINC4096248	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](O)(C(=O)…`
ZINC4228242	1.000	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@…`
ZINC4353761	1.000	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C…`
ZINC4467870	1.000	267.2 Da LogP -0.20 TPSA 133.1	✓ Ro5	Alert	`Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(…`
ZINC5082153	1.000	261.2 Da LogP -4.16 TPSA 157.6	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2…`
ZINC5082154	1.000	261.2 Da LogP -4.16 TPSA 157.6	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@H](O)[C@@H]…`
ZINC5082155	1.000	261.2 Da LogP -4.16 TPSA 157.6	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]…`
ZINC5082156	1.000	261.2 Da LogP -4.16 TPSA 157.6	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H…`
ZINC8614392	1.000	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C…`
ZINC35024785	0.849	428.2 Da LogP -2.03 TPSA 226.5	2 viol.	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)O…`
ZINC95921560	0.849	428.2 Da LogP -2.03 TPSA 226.5	2 viol.	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)O…`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.