Protein profile

KP13_00117

N-acetylmuramic acid 6-phosphate etherase

Genome: KpKP13

Gene: murQ AHE42035.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GV11

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Amino acids 300

Annotations 9

Features 22

PDB binders 17

Druggability 0.45

Overview

Basic information about this protein and its source genome.

Accession: KP13_00117
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: murQ AHE42035.1
Status: annotated
Amino acids: 300
Structure source: AlphaFold + ColabFold

4.2.1.126

GO:1901135 The chemical reactions and pathways involving carbohydrate derivative. GO:0016835 Catalysis of the breakage of a carbon-oxygen bond. GO:0046348 The chemical reactions and pathways resulting in the breakdown of any amino sugar, sugars containing an amino group in place of a hydroxyl group. GO:0097367 Binding to a carbohydrate derivative. GO:0016803 Catalysis of the hydrolysis of an ether bond, -O-. GO:0097175 The chemical reactions and pathways resulting in the breakdown of 1,6-anhydro-N-acetylmuramic acid, the 1,6-anhydro-derivative of N-acetyl-beta-muramic acid.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 23.265
Human E-value: 3.64e-07
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 50.853
DEG E-value: 5.46e-98
Localization: Unknown
ColabFold pLDDT: 95.36

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 0.45

Structure A0A0H3GV11

Pocket Pocket 10

P2Rank 0.406

Structure A0A0H3GV11

Pocket Pocket 1

ColabFold model

FPocket 0.473 · Pocket 1

P2Rank 0.499 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 676 / 4744 genomes with a hit

Normalized 0.142

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 8 GO

Enzyme Commission (EC)

4.2.1.126

Gene Ontology (GO)

GO:1901135 The chemical reactions and pathways involving carbohydrate derivative.
GO:0016835 Catalysis of the breakage of a carbon-oxygen bond.
GO:0046348 The chemical reactions and pathways resulting in the breakdown of any amino sugar, sugars containing an amino group in place of a hydroxyl group.
GO:0097367 Binding to a carbohydrate derivative.
GO:0016803 Catalysis of the hydrolysis of an ether bond, -O-.
GO:0097175 The chemical reactions and pathways resulting in the breakdown of 1,6-anhydro-N-acetylmuramic acid, the 1,6-anhydro-derivative of N-acetyl-beta-muramic acid.
GO:0097173 The chemical reactions and pathways resulting in the breakdown of N-acetylmuramic acid (MurNAc), a monosaccharide derivative of N-acetylglucosamine.
GO:0009254 The continual breakdown and regeneration of peptidoglycan required to maintain the bacterial cell wall. Peptidoglycans consist of long glycan strands of alternating residues of beta-(1,4) linked N-acetylglucosamine and N-acetylmuramic acid, cross-linked by short peptides.

Sequence Features

Domain/signature hits from InterPro and related databases.

22 records

Show feature table

Start	End	DB	Term	Name
221	297	FunFam	G3DSA:1.10.8.1080:FF:000001	N-acetylmuramic acid 6-phosphate etherase
2	220	Gene3D	G3DSA:3.40.50.10490	-
57	220	ProSiteProfiles	PS51464	SIS domain profile.
57	220	InterPro	IPR001347	SIS domain
2	204	PANTHER	PTHR10088	GLUCOKINASE REGULATORY PROTEIN
2	204	InterPro	IPR040190	N-acetylmuramic acid 6-phosphate etherase/glucokinase regulatory protein
4	297	Hamap	MF_00068	N-acetylmuramic acid 6-phosphate etherase [murQ].
4	297	InterPro	IPR005488	N-acetylmuramic acid 6-phosphate etherase MurQ
8	298	NCBIfam	TIGR00274	N-acetylmuramic acid 6-phosphate etherase
8	298	InterPro	IPR005488	N-acetylmuramic acid 6-phosphate etherase MurQ
65	113	ProSiteProfiles	PS50012	Regulator of chromosome condensation (RCC1) repeat profile.
65	113	InterPro	IPR000408	Regulator of chromosome condensation, RCC1
221	298	Gene3D	G3DSA:1.10.8.1080	-
16	272	CDD	cd05007	SIS_Etherase
16	272	InterPro	IPR005488	N-acetylmuramic acid 6-phosphate etherase MurQ
3	220	FunFam	G3DSA:3.40.50.10490:FF:000014	N-acetylmuramic acid 6-phosphate etherase
187	204	ProSitePatterns	PS01272	Glucokinase regulatory protein family signature.
187	204	InterPro	IPR005486	Glucokinase regulatory protein, conserved site
48	163	Pfam	PF13580	SIS domain
48	163	InterPro	IPR001347	SIS domain
7	251	SUPERFAMILY	SSF53697	SIS domain
7	251	InterPro	IPR046348	SIS domain superfamily

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

Loading 3D structure...

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Structural evidence

0 + 2

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0H3GV11	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_00117	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
10				0.45

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				2.51	0.07
2				0.91	0.004

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				0.473

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	3.71	0.142
2	1.39	0.017
3	0.97	0.005

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.

127 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
1YY	4LY9	Q14397	533.6 Da LogP 3.12 TPSA 73.3	1 viol.	Alert	`C[C@H]1COCCN1C[C@H]2CN(CCN2c3ccc(cc3)[C@](C)(C(…`
22H	4LZJ	P44862	375.3 Da LogP -2.83 TPSA 203.1	1 viol.	✓ Clean	`C[C@H](C(=O)O)O[C@H]([C@H](CO)NC(=O)C)[C@@H]([C…`
2EU	4MSU	Q14397	474.4 Da LogP 3.57 TPSA 60.9	✓ Ro5	Alert	`c1cc(sc1)S(=O)(=O)N2CCN(CC2)c3ccc(cc3)C(C(F)(F)…`
2TE	4OHK	Q14397	506.6 Da LogP 2.73 TPSA 99.8	1 viol.	Alert	`CC#CCC(c1ccc(cc1)N2CCN(CC2C#CC)S(=O)(=O)c3ccc(n…`
2TF	4OHM	Q14397	484.5 Da LogP 1.31 TPSA 120.0	✓ Ro5	Alert	`CC#CC1CN(CCN1c2ccc(cc2)C(CO)(C(F)(F)F)O)S(=O)(=…`
2TG	4OHO	Q14397	487.5 Da LogP 2.49 TPSA 120.4	✓ Ro5	✓ Clean	`CC#CC1CN(CCN1c2ccc(cc2)S(=N)(=O)C(F)(F)F)S(=O)(…`
2TJ	4OHP	Q14397	449.6 Da LogP 0.47 TPSA 125.7	✓ Ro5	✓ Clean	`CC#CC1CN(CCN1c2ccc(cc2)S(=O)(=O)NC)S(=O)(=O)c3c…`
2TO	4OLH	Q14397	562.5 Da LogP 2.94 TPSA 125.5	1 viol.	✓ Clean	`c1cc(cnc1)c2cc(cnc2N3CCN(CC3)S(=O)(=O)c4ccc(nc4…`
2UW	4OP1	Q14397	463.9 Da LogP 4.04 TPSA 106.2	✓ Ro5	✓ Clean	`C[C@](c1cc(c(nc1)c2ccc(s2)S(=O)(=O)c3ccc(nc3)N)…`
2UX	4OP2	Q14397	422.4 Da LogP 3.93 TPSA 93.3	✓ Ro5	✓ Clean	`C[C@](c1ccc(cc1)c2ccc(cc2)S(=O)(=O)c3ccc(nc3)N)…`
2UY	4OP3	Q14397	515.5 Da LogP 4.47 TPSA 131.1	1 viol.	✓ Clean	`C[C@](c1ccc(nc1)c2ccc(nc2Nc3ccccc3)S(=O)(=O)c4c…`
2WX	4PX3	Q14397	486.0 Da LogP 5.78 TPSA 64.6	1 viol.	✓ Clean	`c1ccc2c(c1)cc(s2)[C@@H](c3ccccc3Cl)NS(=O)(=O)c4…`
2WY	4PX2	Q14397	435.5 Da LogP 4.66 TPSA 77.8	✓ Ro5	✓ Clean	`c1ccc(cc1)[C@H](c2cc3ccccc3o2)NS(=O)(=O)c4ccc5c…`
F6R	3W0L	Q91754	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O`
MG0	4MRO	Q14397	484.4 Da LogP 2.49 TPSA 99.8	✓ Ro5	Alert	`c1cc(ccc1C(C(F)(F)F)(C(F)(F)F)O)N2CCN(CC2)S(=O)…`
MG9	4MQU	Q14397	522.5 Da LogP 2.88 TPSA 99.8	1 viol.	Alert	`CC#CC1CN(CCN1c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O)S…`
S6P	4LY9	Q14397	262.2 Da LogP -3.47 TPSA 167.9	1 viol.	✓ Clean	`C([C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)…`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL3745887	Q14397	8.38	529.1 Da LogP 4.99 TPSA 118.2	1 viol.	✓ Clean	`CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4…`
2WZ	Q91X44	8.35	547.1 Da LogP 5.13 TPSA 118.2	2 viol.	✓ Clean	`CC(C)(c1ccnc(c1)c2cccc3c2sc(c3)[C@@H](c4c(cnc(c…`
CHEMBL3746444	Q14397	8.18	547.1 Da LogP 5.13 TPSA 118.2	2 viol.	✓ Clean	`CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4…`
CHEMBL3746034	Q14397	8.07	530.1 Da LogP 4.39 TPSA 131.1	1 viol.	✓ Clean	`CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4…`
CHEMBL3127349	Q14397	8.01	587.6 Da LogP 3.66 TPSA 73.3	1 viol.	Alert	`C[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1c…`
CHEMBL3238309	Q14397	8.00	523.5 Da LogP 2.27 TPSA 112.7	1 viol.	✓ Clean	`CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O…`
CHEMBL3238310	Q14397	8.00	524.4 Da LogP 1.67 TPSA 125.5	1 viol.	✓ Clean	`CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ncc(C(O…`
CHEMBL3238307	Q14397	7.89	469.5 Da LogP 1.73 TPSA 112.7	✓ Ro5	✓ Clean	`CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@…`
CHEMBL3238308	Q14397	7.89	469.5 Da LogP 1.73 TPSA 112.7	✓ Ro5	✓ Clean	`CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@…`
CHEMBL3238313	Q14397	7.89	485.5 Da LogP 0.70 TPSA 132.9	✓ Ro5	✓ Clean	`CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@…`
CHEMBL3238306	Q14397	7.75	469.5 Da LogP 1.73 TPSA 112.7	✓ Ro5	✓ Clean	`CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(C…`
CHEMBL3746655	Q14397	7.72	529.1 Da LogP 4.99 TPSA 118.2	1 viol.	✓ Clean	`CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4…`
CHEMBL3238312	Q14397	7.62	485.5 Da LogP 0.70 TPSA 132.9	✓ Ro5	✓ Clean	`CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O…`
CHEMBL3747365	Q14397	7.52	531.1 Da LogP 6.15 TPSA 79.3	2 viol.	✓ Clean	`CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4…`
CHEMBL3127348	Q14397	7.44	573.6 Da LogP 3.27 TPSA 73.3	1 viol.	Alert	`O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(…`
CHEMBL3237992	Q91X44	7.43	435.5 Da LogP 0.21 TPSA 139.7	✓ Ro5	✓ Clean	`CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(N…`
CHEMBL3238316	Q14397	7.31	475.5 Da LogP 1.79 TPSA 112.7	✓ Ro5	✓ Clean	`CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ncc(C(C…`
CHEMBL3747784	Q14397	7.28	469.9 Da LogP 5.32 TPSA 77.8	1 viol.	✓ Clean	`O=S(=O)(N[C@@H](c1cc2ccccc2o1)c1ccccc1Cl)c1ccc2…`
CHEMBL3127347	Q14397	7.24	572.6 Da LogP 4.76 TPSA 70.1	1 viol.	Alert	`O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(…`
CHEMBL3238311	Q14397	7.17	450.5 Da LogP -0.13 TPSA 138.6	✓ Ro5	✓ Clean	`CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=…`
CHEMBL3238305	Q14397	7.16	469.5 Da LogP 1.73 TPSA 112.7	✓ Ro5	✓ Clean	`CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(C…`
CHEMBL3238314	Q14397	7.16	485.5 Da LogP 0.70 TPSA 132.9	✓ Ro5	✓ Clean	`CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@…`
CHEMBL3746828	Q14397	7.13	504.0 Da LogP 5.73 TPSA 64.6	2 viol.	✓ Clean	`O=S(=O)(N[C@@H](c1cc2ccccc2s1)c1ccccc1Cl)c1ccc2…`
CHEMBL3238315	Q14397	7.09	529.5 Da LogP 2.34 TPSA 112.7	1 viol.	✓ Clean	`CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ncc(C(O…`
CHEMBL3237981	Q91X44	7.05	484.5 Da LogP 1.31 TPSA 120.0	✓ Ro5	Alert	`CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@…`
CHEMBL3237980	Q91X44	7.01	484.5 Da LogP 1.31 TPSA 120.0	✓ Ro5	Alert	`CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@…`
CHEMBL3237993	Q91X44	7.01	449.6 Da LogP 0.47 TPSA 125.7	✓ Ro5	✓ Clean	`CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=…`
CHEMBL3127351	Q14397	7.00	518.6 Da LogP 4.21 TPSA 70.1	1 viol.	Alert	`C[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2C…`
CHEMBL3745736	Q14397	7.00	502.0 Da LogP 4.75 TPSA 84.9	1 viol.	✓ Clean	`O=S(=O)(N[C@@H](c1cc2ccccc2s1)c1ccccc1Cl)c1ccc2…`
CHEMBL3114187	Q91X44	6.92	468.5 Da LogP 2.34 TPSA 99.8	✓ Ro5	Alert	`CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@…`
CHEMBL3237986	Q91X44	6.89	492.5 Da LogP 2.34 TPSA 99.8	✓ Ro5	Alert	`C#CCC(O)(c1ccc(N2CCN(S(=O)(=O)c3ccc(N)nc3)C[C@@…`
CHEMBL3237987	Q91X44	6.86	506.6 Da LogP 2.73 TPSA 99.8	1 viol.	Alert	`CC#CCC(O)(c1ccc(N2CCN(S(=O)(=O)c3ccc(N)nc3)C[C@…`
CHEMBL3746391	Q14397	6.80	488.0 Da LogP 4.57 TPSA 90.4	✓ Ro5	✓ Clean	`O=S(=O)(N[C@@H](c1nc2cccnc2s1)c1ccccc1Cl)c1ccc2…`
CHEMBL3238296	Q91X44	6.75	477.6 Da LogP 1.25 TPSA 125.7	✓ Ro5	✓ Clean	`CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=…`
CHEMBL3238302	Q14397	6.74	487.5 Da LogP 2.49 TPSA 120.4	✓ Ro5	✓ Clean	`CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([S@…`
CHEMBL3747490	Q14397	6.72	567.1 Da LogP 6.56 TPSA 79.3	2 viol.	✓ Clean	`C[C@](O)(c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC…`
CHEMBL3114185	Q91X44	6.70	522.5 Da LogP 2.88 TPSA 99.8	1 viol.	Alert	`CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O…`
CHEMBL3237985	Q91X44	6.70	498.5 Da LogP 1.96 TPSA 109.0	✓ Ro5	Alert	`CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O…`
CHEMBL3238300	Q91X44	6.68	459.6 Da LogP 2.13 TPSA 120.4	✓ Ro5	✓ Clean	`CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=…`
CHEMBL3127361	Q14397	6.67	580.6 Da LogP 4.89 TPSA 81.1	1 viol.	Alert	`O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(…`
CHEMBL3127352	Q07071	6.66	533.6 Da LogP 3.12 TPSA 73.3	1 viol.	Alert	`C[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1c…`
CHEMBL3237984	Q91X44	6.66	493.5 Da LogP 2.23 TPSA 123.6	✓ Ro5	Alert	`CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O…`
CHEMBL3237994	Q91X44	6.59	475.6 Da LogP 1.01 TPSA 125.7	✓ Ro5	✓ Clean	`CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=…`
CHEMBL3238304	Q14397	6.58	501.6 Da LogP 2.54 TPSA 109.0	1 viol.	✓ Clean	`CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=…`
CHEMBL3746823	Q14397	6.58	435.5 Da LogP 4.66 TPSA 77.8	✓ Ro5	✓ Clean	`O=S(=O)(NC(c1ccccc1)c1cc2ccccc2o1)c1ccc2c(c1)OC…`
CHEMBL3238297	Q91X44	6.57	489.6 Da LogP 1.25 TPSA 125.7	✓ Ro5	✓ Clean	`CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=…`
2Y6	Q91X44	6.54	513.1 Da LogP 6.02 TPSA 79.3	2 viol.	✓ Clean	`CC(C)(c1ccnc(c1)c2cccc3c2sc(c3)[C@@H](c4ccccc4C…`
CHEMBL3127354	Q14397	6.52	488.5 Da LogP 3.96 TPSA 60.9	✓ Ro5	Alert	`C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(O)(C(F)(…`
CHEMBL3745752	Q14397	6.52	567.1 Da LogP 6.56 TPSA 79.3	2 viol.	✓ Clean	`C[C@@](O)(c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4C…`
CHEMBL3237982	Q14397	6.43	483.5 Da LogP 1.28 TPSA 125.8	✓ Ro5	Alert	`CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@…`
CHEMBL3238303	Q91X44	6.41	487.5 Da LogP 2.49 TPSA 120.4	✓ Ro5	✓ Clean	`CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([S@…`
CHEMBL3237983	Q91X44	6.27	483.5 Da LogP 1.28 TPSA 125.8	✓ Ro5	Alert	`CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@…`
CHEMBL3238301	Q91X44	6.25	487.5 Da LogP 2.49 TPSA 120.4	✓ Ro5	✓ Clean	`CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=…`
CHEMBL3127360	Q14397	6.15	564.6 Da LogP 5.18 TPSA 60.9	2 viol.	Alert	`O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(…`
CHEMBL3238299	Q91X44	6.15	433.6 Da LogP 1.60 TPSA 120.4	✓ Ro5	✓ Clean	`CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(C…`
CHEMBL3747590	Q14397	6.09	522.0 Da LogP 6.03 TPSA 64.6	2 viol.	✓ Clean	`O=S(=O)(N[C@@H](c1cc2ccccc2s1)c1ccccc1Cl)c1ccc2…`
CHEMBL3127341	Q14397	6.07	580.6 Da LogP 4.89 TPSA 81.1	1 viol.	Alert	`O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(…`
CHEMBL3127350	Q07071	6.05	518.6 Da LogP 4.21 TPSA 70.1	1 viol.	Alert	`C[C@@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2…`
CHEMBL3237991	Q91X44	6.03	434.5 Da LogP 0.97 TPSA 113.7	✓ Ro5	✓ Clean	`CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(C…`
CHEMBL3127343	Q14397	6.00	578.6 Da LogP 5.49 TPSA 60.9	2 viol.	Alert	`Cc1cccc(CC2CN(S(=O)(=O)c3cccs3)CCN2c2ccc(C(O)(C…`

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
ZINC100065511	1.000	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C(CO)[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O`
ZINC100085043	1.000	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C(CO)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC104869937	1.000	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C(CO)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O`
ZINC13537943	1.000	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C(CO)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O`
ZINC85994845	1.000	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC5132038	0.897	290.2 Da LogP -3.90 TPSA 185.0	1 viol.	✓ Clean	`O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)…`
ZINC1529626	0.793	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C(CO)[C@H](O)[C@@H](O)COP(=O)(O)O`
ZINC1532567	0.793	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC1532851	0.793	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C(CO)[C@@H](O)[C@@H](O)COP(=O)(O)O`
ZINC30320708	0.793	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C(CO)[C@@H](O)[C@H](O)COP(=O)(O)O`
ZINC7376455	0.750	395.5 Da LogP 3.92 TPSA 64.6	✓ Ro5	✓ Clean	`O=S(=O)(NC(c1ccccc1)c1ccccc1)c1ccc2c(c1)OCCCO2`
ZINC12502210	0.742	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@H](O)[C@H](O)[C@@H](O)COP(=O…`
ZINC12502212	0.742	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@H](O)[C@H](O)[C@H](O)COP(=O)…`
ZINC12502214	0.742	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H](O)COP(=…`
ZINC12502216	0.742	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@H](O)[C@@H](O)[C@H](O)COP(=O…`
ZINC4523251	0.742	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H](O)COP(…`
ZINC4523255	0.742	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@@H](O)[C@@H](O)[C@H](O)COP(=…`
ZINC4523257	0.742	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H](O)COP(=…`
ZINC4523259	0.742	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O…`
ZINC235338	0.674	326.4 Da LogP 2.40 TPSA 40.6	✓ Ro5	✓ Clean	`O=S(=O)(c1cccs1)N1CCN(c2ccc(F)cc2)CC1`
ZINC1425989	0.673	381.5 Da LogP 3.53 TPSA 64.6	✓ Ro5	✓ Clean	`O=S(=O)(NC(c1ccccc1)c1ccccc1)c1ccc2c(c1)OCCO2`
ZINC7307176	0.667	409.5 Da LogP 4.22 TPSA 64.6	✓ Ro5	✓ Clean	`Cc1ccc([C@H](NS(=O)(=O)c2ccc3c(c2)OCCCO3)c2cccc…`
ZINC7307179	0.667	409.5 Da LogP 4.22 TPSA 64.6	✓ Ro5	✓ Clean	`Cc1ccc([C@@H](NS(=O)(=O)c2ccc3c(c2)OCCCO3)c2ccc…`
ZINC8457524	0.667	396.5 Da LogP 3.31 TPSA 77.5	✓ Ro5	✓ Clean	`O=S(=O)(N[C@@H](c1ccccc1)c1ccncc1)c1ccc2c(c1)OC…`
ZINC8457525	0.667	396.5 Da LogP 3.31 TPSA 77.5	✓ Ro5	✓ Clean	`O=S(=O)(N[C@H](c1ccccc1)c1ccncc1)c1ccc2c(c1)OCC…`
ZINC8935674	0.661	425.5 Da LogP 3.92 TPSA 73.9	✓ Ro5	✓ Clean	`COc1ccc([C@H](NS(=O)(=O)c2ccc3c(c2)OCCCO3)c2ccc…`
ZINC8935677	0.661	425.5 Da LogP 3.92 TPSA 73.9	✓ Ro5	✓ Clean	`COc1ccc([C@@H](NS(=O)(=O)c2ccc3c(c2)OCCCO3)c2cc…`
ZINC171153	0.644	308.4 Da LogP 2.26 TPSA 40.6	✓ Ro5	✓ Clean	`O=S(=O)(c1cccs1)N1CCN(c2ccccc2)CC1`
ZINC7702272	0.643	401.5 Da LogP 3.98 TPSA 64.6	✓ Ro5	✓ Clean	`O=S(=O)(N[C@@H](c1ccccc1)c1cccs1)c1ccc2c(c1)OCC…`
ZINC7702275	0.643	401.5 Da LogP 3.98 TPSA 64.6	✓ Ro5	✓ Clean	`O=S(=O)(N[C@H](c1ccccc1)c1cccs1)c1ccc2c(c1)OCCC…`
ZINC470265	0.638	342.9 Da LogP 2.91 TPSA 40.6	✓ Ro5	✓ Clean	`O=S(=O)(c1cccs1)N1CCN(c2ccc(Cl)cc2)CC1`
ZINC33047993	0.632	396.5 Da LogP 3.31 TPSA 77.5	✓ Ro5	✓ Clean	`O=S(=O)(N[C@@H](c1ccccc1)c1ccccn1)c1ccc2c(c1)OC…`
ZINC33047994	0.632	396.5 Da LogP 3.31 TPSA 77.5	✓ Ro5	✓ Clean	`O=S(=O)(N[C@H](c1ccccc1)c1ccccn1)c1ccc2c(c1)OCC…`
ZINC934428	0.627	376.4 Da LogP 3.28 TPSA 40.6	✓ Ro5	✓ Clean	`O=S(=O)(c1cccs1)N1CCN(c2cccc(C(F)(F)F)c2)CC1`
ZINC7058743	0.620	350.5 Da LogP 2.46 TPSA 57.7	✓ Ro5	✓ Clean	`CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)CC2)cc1`
ZINC22134358	0.618	359.4 Da LogP 3.28 TPSA 64.6	✓ Ro5	✓ Clean	`O=S(=O)(N[C@H](c1ccccc1)C1CC1)c1ccc2c(c1)OCCCO2`
ZINC22134359	0.618	359.4 Da LogP 3.28 TPSA 64.6	✓ Ro5	✓ Clean	`O=S(=O)(N[C@@H](c1ccccc1)C1CC1)c1ccc2c(c1)OCCCO2`
ZINC245039166	0.617	403.5 Da LogP 3.26 TPSA 87.0	✓ Ro5	✓ Clean	`CO[C@@H](CNS(=O)(=O)c1ccc2c(c1)OCCCO2)c1cc2cccc…`
ZINC245039167	0.617	403.5 Da LogP 3.26 TPSA 87.0	✓ Ro5	✓ Clean	`CO[C@H](CNS(=O)(=O)c1ccc2c(c1)OCCCO2)c1cc2ccccc…`
ZINC2516111	0.613	262.2 Da LogP -3.47 TPSA 167.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO`
ZINC2522704	0.613	262.2 Da LogP -3.47 TPSA 167.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO`
ZINC3869812	0.613	262.2 Da LogP -3.47 TPSA 167.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO`
ZINC103785	0.612	338.5 Da LogP 2.27 TPSA 49.9	✓ Ro5	Alert	`COc1ccc(N2CCN(S(=O)(=O)c3cccs3)CC2)cc1`
ZINC20002270	0.610	461.5 Da LogP 4.52 TPSA 73.9	✓ Ro5	✓ Clean	`O=S(=O)(N[C@@H](c1ccccc1)c1ccc(OC(F)F)cc1)c1ccc…`
ZINC20002273	0.610	461.5 Da LogP 4.52 TPSA 73.9	✓ Ro5	✓ Clean	`O=S(=O)(N[C@H](c1ccccc1)c1ccc(OC(F)F)cc1)c1ccc2…`
ZINC12501558	0.606	276.1 Da LogP -3.38 TPSA 185.0	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)COP(=O)(…`
ZINC12501564	0.606	276.1 Da LogP -3.38 TPSA 185.0	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(…`
ZINC2545091	0.606	276.1 Da LogP -3.38 TPSA 185.0	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)COP(=O…`
ZINC3869603	0.606	276.1 Da LogP -3.38 TPSA 185.0	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(=O…`
ZINC3869604	0.606	276.1 Da LogP -3.38 TPSA 185.0	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=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.