Protein profile

KP13_00667

Glycogen phosphorylase

Genome: KpKP13

Gene: AHE42286.1 glgP Structure source: AlphaFold + ColabFold UniProt A0A0H3H442

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Amino acids 815

Annotations 4

Features 16

PDB binders 116

Druggability 0.764

Overview

Basic information about this protein and its source genome.

Accession: KP13_00667
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE42286.1 glgP
Status: annotated
Amino acids: 815
Structure source: AlphaFold + ColabFold

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:0005975 The chemical reactions and pathways involving carbohydrates, any of a group of organic compounds based of the general formula Cx(H2O)y. GO:0008184 Catalysis of the reaction: glycogen + phosphate = maltodextrin + alpha-D-glucose 1-phosphate. 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.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 58.904
Human E-value: 3.42e-85
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 94.6

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 0.764

Structure A0A0H3H442

Pocket Pocket 1

P2Rank 0.981

Structure A0A0H3H442

Pocket Pocket 1

ColabFold model

FPocket 0.219 · Pocket 2

P2Rank 0.985 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 153 / 4744 genomes with a hit

Normalized 0.032

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

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:0005975 The chemical reactions and pathways involving carbohydrates, any of a group of organic compounds based of the general formula Cx(H2O)y.
GO:0008184 Catalysis of the reaction: glycogen + phosphate = maltodextrin + alpha-D-glucose 1-phosphate.
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.

Sequence Features

Domain/signature hits from InterPro and related databases.

16 records

Show feature table

Start	End	DB	Term	Name
468	795	Gene3D	G3DSA:3.40.50.2000	Glycogen Phosphorylase B;
11	813	PANTHER	PTHR11468	GLYCOGEN PHOSPHORYLASE
11	813	InterPro	IPR000811	Glycosyl transferase, family 35
14	810	NCBIfam	TIGR02093	glycogen/starch/alpha-glucan family phosphorylase
14	810	InterPro	IPR011833	Glycogen/starch/alpha-glucan phosphorylase
25	812	Gene3D	G3DSA:3.40.50.2000	Glycogen Phosphorylase B;
25	470	FunFam	G3DSA:3.40.50.2000:FF:000034	Alpha-1,4 glucan phosphorylase
2	815	PIRSF	PIRSF000460	Glucan_phosphorylase_GlgP
2	815	InterPro	IPR000811	Glycosyl transferase, family 35
654	666	ProSitePatterns	PS00102	Phosphorylase pyridoxal-phosphate attachment site.
654	666	InterPro	IPR035090	Phosphorylase pyridoxal-phosphate attachment site
471	795	FunFam	G3DSA:3.40.50.2000:FF:000003	Alpha-1,4 glucan phosphorylase
9	814	SUPERFAMILY	SSF53756	UDP-Glycosyltransferase/glycogen phosphorylase
102	810	Pfam	PF00343	Carbohydrate phosphorylase
102	810	InterPro	IPR000811	Glycosyl transferase, family 35
18	810	CDD	cd04300	GT35_Glycogen_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

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_A0A0H3H442	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_00667	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
1				0.764

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	35.09	0.952
2	5.13	0.236
3	4.2	0.171
4	3.41	0.123
5	3.39	0.121

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				0.219

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	30.72	0.936
2	6.19	0.309
3	5.04	0.23
4	4.98	0.226
5	4.61	0.2

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.

266 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@@…`
CKQ	6F3J	P00489	427.4 Da LogP 0.35 TPSA 169.0	1 viol.	✓ Clean	`c1cc(ccc1c2ccc(cc2)C(=O)O)c3[nH]c(nn3)[C@H]4[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…`
CKZ	6F3R	P00489	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…`
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](…`
CPB	1C8K	P00489	401.8 Da LogP 3.30 TPSA 94.1	✓ Ro5	✓ Clean	`C[N@]1CC[C@@H]([C@@H](C1)O)c2c(cc(c3c2OC(=CC3=O…`
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…`
F85	3ZCR	P00489	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…`
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`
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`
CHEMBL394526	P06737	8.70	454.3 Da LogP 2.58 TPSA 105.7	✓ Ro5	✓ Clean	`O=C(NC1Cc2ccccc2N(C[C@@H](O)CO)C1=O)c1cc2sc(Cl)…`
CHEMBL440528	P06737	8.70	458.4 Da LogP 4.68 TPSA 135.1	✓ Ro5	✓ Clean	`COc1ccnc(C(=O)Nc2cc3ccccc3cc2Oc2ccc(C(=O)O)c(C(…`
DXH	P06737	8.62	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
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…`
CHEMBL458655	P06737	8.52	589.7 Da LogP 7.09 TPSA 116.8	2 viol.	✓ Clean	`Cc1cc(CC2CC2)cc(C)c1NC(=O)Nc1cc(-c2cccc(F)c2)cc…`
CHEMBL471266	P06737	8.52	561.7 Da LogP 6.32 TPSA 126.0	2 viol.	✓ Clean	`COc1ccc(-c2ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C…`
CHEMBL449986	P06737	8.40	577.7 Da LogP 7.09 TPSA 116.8	2 viol.	✓ Clean	`CCCc1cc(C)c(NC(=O)Nc2cc(-c3cccc(F)c3)ccc2C(=O)N…`
CHEMBL459792	P06737	8.40	513.6 Da LogP 5.43 TPSA 116.8	2 viol.	✓ Clean	`Cc1cc(CC2CC2)cc(C)c1NC(=O)Nc1cc(F)ccc1C(=O)N[C@…`
CHEMBL506011	P06737	8.40	589.7 Da LogP 6.96 TPSA 126.0	2 viol.	✓ Clean	`CCCc1cc(C)c(NC(=O)Nc2cc(-c3ccc(OC)cc3)ccc2C(=O)…`
CHEMBL217994	P06737	8.30	410.3 Da LogP 3.97 TPSA 65.2	✓ Ro5	✓ Clean	`CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2sc(Cl)c(Cl…`
CHEMBL423509	P06737	8.30	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…`
CHEMBL480195	P06737	8.30	598.4 Da LogP 7.45 TPSA 116.8	2 viol.	✓ Clean	`O=C(Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1)…`
CHEMBL481534	P06737	8.30	501.6 Da LogP 6.71 TPSA 107.5	2 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(C(=O)O)…`
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	P06737	8.22	503.4 Da LogP 4.15 TPSA 108.2	1 viol.	✓ Clean	`O=C(NCCOCCOCCNC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cc2cc…`
CHEMBL472140	P06737	8.22	487.6 Da LogP 6.17 TPSA 107.5	1 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O…`
CHEMBL474193	P06737	8.22	531.7 Da LogP 6.33 TPSA 116.8	2 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O…`
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…`
CHEMBL395733	P06737	8.15	424.3 Da LogP 3.22 TPSA 85.4	✓ Ro5	✓ Clean	`O=C(NC1Cc2ccccc2N(CCO)C1=O)c1cc2sc(Cl)c(Cl)c2[n…`
CHEMBL443938	P06737	8.15	595.7 Da LogP 7.23 TPSA 116.8	2 viol.	✓ Clean	`CCCc1cc(C)c(NC(=O)Nc2cc(-c3ccc(F)c(F)c3)ccc2C(=…`
CHEMBL472292	P06737	8.15	549.6 Da LogP 6.45 TPSA 116.8	2 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc(-c3ccc(F)cc3)ccc2C(=O)N[C…`
CHEMBL473851	P06737	8.15	505.6 Da LogP 5.80 TPSA 116.8	2 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O…`
CHEMBL479920	P06737	8.10	561.7 Da LogP 6.32 TPSA 126.0	2 viol.	✓ Clean	`COc1cccc(-c2ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)OC(…`
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(…`
CHEMBL219059	P06737	8.05	367.3 Da LogP 3.92 TPSA 65.1	✓ Ro5	✓ Clean	`O=C(N[C@@H]1Cc2ccccc2[C@H]1O)c1cc2sc(Cl)c(Cl)c2…`
CHEMBL516081	P06737	8.05	475.6 Da LogP 6.03 TPSA 107.5	1 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H](CCC…`
CHEMBL471469	P06737	8.00	531.7 Da LogP 6.31 TPSA 116.8	2 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc(-c3ccccc3)ccc2C(=O)N[C@H]…`
CHEMBL473486	P06737	8.00	501.6 Da LogP 5.43 TPSA 116.8	2 viol.	✓ Clean	`CCCc1cc(C)c(NC(=O)Nc2cc(F)ccc2C(=O)N[C@H](C(=O)…`
CHEMBL482146	P06737	8.00	501.6 Da LogP 6.56 TPSA 107.5	2 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@](C)(C(…`
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…`
CHEMBL326950	P06737	7.96	454.9 Da LogP 3.77 TPSA 106.9	✓ Ro5	✓ Clean	`CCN1C(C)=C(C(=O)NCc2ccccc2)C(c2ccccc2Cl)C(C(=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…`
CHEMBL179485	P06737	7.92	427.9 Da LogP 0.95 TPSA 119.6	✓ Ro5	✓ Clean	`O=C(NCC(=O)N(CCO)C1CCS(=O)(=O)CC1)c1cc2cc(Cl)cc…`
CHEMBL337224	P06737	7.92	496.4 Da LogP 5.69 TPSA 125.8	1 viol.	✓ Clean	`O=C(Nc1cc2ccccc2cc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1…`
CHEMBL396724	P06737	7.92	419.9 Da LogP 1.92 TPSA 105.7	✓ Ro5	✓ Clean	`O=C(N[C@H]1Cc2ccccc2N(C[C@H](O)CO)C1=O)c1cc2cc(…`
CHEMBL488273	P06737	7.92	518.3 Da LogP 5.99 TPSA 58.2	2 viol.	✓ Clean	`O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCSCCNC(=O)/C=C/c1cc…`
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…`
CHEMBL334272	P06737	7.89	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…`
CHEMBL474098	P06737	7.89	495.6 Da LogP 5.80 TPSA 107.5	1 viol.	✓ Clean	`Cc1cc(CC2CC2)cc(C)c1NC(=O)Nc1cc(F)ccc1C(=O)N[C@…`
CHEMBL512725	P06737	7.89	567.6 Da LogP 6.59 TPSA 116.8	2 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc(-c3ccc(F)c(F)c3)ccc2C(=O)…`
CHEMBL519796	P06737	7.89	523.6 Da LogP 6.42 TPSA 107.5	2 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC(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`
CHEMBL481535	P06737	7.85	529.7 Da LogP 7.49 TPSA 107.5	2 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(C(=O)O)…`
CHEMBL513400	P06737	7.85	473.6 Da LogP 5.78 TPSA 107.5	1 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O…`
CHEMBL479728	P06737	7.82	549.6 Da LogP 6.45 TPSA 116.8	2 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc(-c3cccc(F)c3)ccc2C(=O)N[C…`
CHEMBL180776	P06737	7.80	377.9 Da LogP 2.70 TPSA 85.4	✓ Ro5	✓ Clean	`CC(O)CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1`
CHEMBL475217	P06737	7.80	539.6 Da LogP 6.20 TPSA 116.8	2 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O…`
CHEMBL1084328	P06737	7.77	467.4 Da LogP 4.71 TPSA 91.4	✓ Ro5	✓ Clean	`COCCC(C(=O)O)[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2s…`
CHEMBL218714	P06737	7.77	375.9 Da LogP 3.31 TPSA 65.2	✓ Ro5	✓ Clean	`CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)sc2[…`
CHEMBL233656	P06737	7.77	383.8 Da LogP 2.50 TPSA 85.4	✓ Ro5	✓ Clean	`O=C(NC1Cc2ccccc2N(CCO)C1=O)c1cc2cc(Cl)ccc2[nH]1`
CHEMBL473850	P06737	7.77	491.6 Da LogP 5.41 TPSA 116.8	1 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O…`
CHEMBL473852	P06737	7.77	503.6 Da LogP 5.55 TPSA 116.8	2 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O…`
CHEMBL1084762	P06737	7.75	409.3 Da LogP 4.45 TPSA 82.2	✓ Ro5	✓ Clean	`O=C(O)C[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c…`
CHEMBL474297	P06737	7.72	483.6 Da LogP 5.80 TPSA 107.5	1 viol.	✓ Clean	`CCCc1cc(C)c(NC(=O)Nc2cc(F)ccc2C(=O)N[C@H](C(=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…`
CHEMBL458289	P06737	7.70	412.8 Da LogP 4.97 TPSA 65.1	✓ Ro5	✓ Clean	`O=C(Nc1c(F)cc2c(c1F)CCC(F)(F)[C@@H]2O)c1cc2cc(C…`
CHEMBL231836	P06737	7.68	419.9 Da LogP 1.92 TPSA 105.7	✓ Ro5	✓ Clean	`O=C(N[C@@H]1Cc2ccccc2N(C[C@H](O)CO)C1=O)c1cc2cc…`
CHEMBL234950	P06737	7.68	403.9 Da LogP 2.95 TPSA 85.4	✓ Ro5	✓ Clean	`O=C(NC1Cc2ccccc2N(CCCO)C1=O)c1cc2cc(Cl)sc2[nH]1`
CHEMBL516945	P06737	7.68	514.4 Da LogP 6.55 TPSA 107.5	2 viol.	✓ Clean	`O=C(Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1)…`
CHEMBL198408	P06737	7.64	338.7 Da LogP 3.16 TPSA 87.7	✓ Ro5	✓ Clean	`COc1ccc(O)cc1NC(=O)NC(=O)c1ccc(F)cc1Cl`
CHEMBL217993	P06737	7.64	499.2 Da LogP 4.18 TPSA 65.2	✓ Ro5	✓ Clean	`CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2sc(Br)c(Br…`
CHEMBL442404	P06737	7.64	472.4 Da LogP 5.19 TPSA 156.1	1 viol.	✓ Clean	`O=C(Nc1cc2ccccc2cc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1…`
CHEMBL474520	P06737	7.64	500.3 Da LogP 6.43 TPSA 58.2	2 viol.	✓ Clean	`O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCNC(=O)/C=C/c1cc…`
CHEMBL482147	P06737	7.64	461.6 Da LogP 5.78 TPSA 107.5	1 viol.	✓ Clean	`CCCC[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(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(…`
CHEMBL475378	P06737	7.62	553.7 Da LogP 6.59 TPSA 116.8	2 viol.	✓ Clean	`CC[C@@H](OCc1ccccc1)[C@H](NC(=O)c1cc2ccccc2cc1N…`
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+…`
CHEMBL337332	P06737	7.60	353.8 Da LogP 3.14 TPSA 65.2	✓ Ro5	✓ Clean	`CN1C(=O)C(NC(=O)c2cc3cc(Cl)ccc3[nH]2)Cc2ccccc21`
CHEMBL475639	P06737	7.60	489.6 Da LogP 6.42 TPSA 107.5	1 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H](CCC…`
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…`
CHEMBL233447	P06737	7.58	389.9 Da LogP 2.56 TPSA 85.4	✓ Ro5	✓ Clean	`O=C(NC1Cc2ccccc2N(CCO)C1=O)c1cc2cc(Cl)sc2[nH]1`
CHEMBL487421	P06737	7.58	502.2 Da LogP 5.28 TPSA 67.4	2 viol.	✓ Clean	`O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCOCCNC(=O)/C=C/c1cc…`
CHEMBL488274	P06737	7.58	534.3 Da LogP 5.01 TPSA 81.3	2 viol.	✓ Clean	`O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCC[S+]([O-])CCNC(=O)…`
CHEMBL231835	P06737	7.57	419.9 Da LogP 1.92 TPSA 105.7	✓ Ro5	✓ Clean	`O=C(N[C@H]1Cc2ccccc2N(C[C@@H](O)CO)C1=O)c1cc2cc…`
CHEMBL520765	P06737	7.57	521.6 Da LogP 6.15 TPSA 107.5	2 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(C(=O)O)…`
CHEMBL233446	P06737	7.55	384.8 Da LogP 3.09 TPSA 89.0	✓ Ro5	✓ Clean	`N#CCN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc…`
CHEMBL516918	P06737	7.55	561.7 Da LogP 6.32 TPSA 126.0	2 viol.	✓ Clean	`COc1ccccc1-c1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)OC…`
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(…`
CHEMBL234951	P06737	7.54	419.9 Da LogP 1.92 TPSA 105.7	✓ Ro5	✓ Clean	`O=C(NC1Cc2ccccc2N(C[C@@H](O)CO)C1=O)c1cc2cc(Cl)…`
CHEMBL1083642	P06737	7.52	425.3 Da LogP 4.03 TPSA 91.4	✓ Ro5	✓ Clean	`O=C(O)CO[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)…`
CHEMBL425526	P06737	7.52	391.9 Da LogP 3.09 TPSA 85.4	✓ Ro5	✓ Clean	`O=C(NCC(=O)N(CCO)C1CCCCCC1)c1cc2cc(Cl)ccc2[nH]1`
CHEMBL433766	P06737	7.52	358.8 Da LogP 2.85 TPSA 89.0	✓ Ro5	✓ Clean	`N#CCN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1`
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](…`
CHEMBL217903	P06737	7.51	420.3 Da LogP 3.42 TPSA 65.2	✓ Ro5	✓ Clean	`CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Br)sc2[…`
CHEMBL181072	P06737	7.50	405.9 Da LogP 3.48 TPSA 85.4	✓ Ro5	✓ Clean	`O=C(NCC(=O)N(CCO)C1CCCCCCC1)c1cc2cc(Cl)ccc2[nH]1`
CHEMBL335077	P11216	7.50	479.6 Da LogP 3.78 TPSA 107.0	✓ Ro5	✓ Clean	`CC(C)C[C@H](N[C@@H](CCc1ccccc1)C1OO1)C(=O)N[C@@…`
CHEMBL457860	P06737	7.44	412.8 Da LogP 4.97 TPSA 65.1	✓ Ro5	✓ Clean	`O=C(Nc1c(F)cc2c(c1F)CCC(F)(F)C2O)c1cc2cc(Cl)ccc…`
CHEMBL481363	P06737	7.44	487.6 Da LogP 6.32 TPSA 107.5	1 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(C(=O)O)…`
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`
CHEMBL233657	P06737	7.42	468.4 Da LogP 2.82 TPSA 105.7	✓ Ro5	✓ Clean	`O=C(NC1Cc2ccccc2N(CC(CO)CO)C1=O)c1cc2sc(Cl)c(Cl…`
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`
CHEMBL475765	P06737	7.41	447.5 Da LogP 5.39 TPSA 107.5	1 viol.	✓ Clean	`CCC[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)…`
CHEMBL1082392	P06737	7.40	455.4 Da LogP 4.79 TPSA 82.2	✓ Ro5	✓ Clean	`O=C(O)CSC[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl…`
CHEMBL1084228	P06737	7.40	374.8 Da LogP 3.80 TPSA 82.2	✓ Ro5	✓ Clean	`O=C(O)C[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2cc(Cl)s…`
CHEMBL394527	P06737	7.40	419.9 Da LogP 1.92 TPSA 105.7	✓ Ro5	✓ Clean	`O=C(N[C@@H]1Cc2ccccc2N(C[C@@H](O)CO)C1=O)c1cc2c…`

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…`
ZINC12501520	1.000	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
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…`
ZINC13587895	1.000	337.4 Da LogP 2.62 TPSA 65.2	✓ Ro5	✓ Clean	`CN1C(=O)[C@@H](NC(=O)c2cc3cc(F)ccc3[nH]2)Cc2ccc…`
ZINC13587896	1.000	337.4 Da LogP 2.62 TPSA 65.2	✓ Ro5	✓ Clean	`CN1C(=O)[C@H](NC(=O)c2cc3cc(F)ccc3[nH]2)Cc2cccc…`
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…`
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`
ZINC3874716	1.000	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
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@…`
ZINC4283769	1.000	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
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(…`
ZINC4521548	1.000	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC5178829	1.000	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830	1.000	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC602032	1.000	443.9 Da LogP 3.28 TPSA 85.4	✓ Ro5	✓ Clean	`O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(O)CC1)c1cc2…`
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…`
ZINC13587912	0.855	353.8 Da LogP 3.14 TPSA 65.2	✓ Ro5	✓ Clean	`CN1C(=O)[C@H](NC(=O)c2cc3ccc(Cl)cc3[nH]2)Cc2ccc…`

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.