Protein profile

KP13_00835

D-xylose-proton symporter

Genome: KpKP13

Gene: AHE43199.1 xylE Structure source: AlphaFold + ColabFold UniProt A0A0H3GWT6

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Amino acids 478

Annotations 5

Features 69

PDB binders 4

Druggability 0.873

Overview

Basic information about this protein and its source genome.

Accession: KP13_00835
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE43199.1 xylE
Status: annotated
Amino acids: 478
Structure source: AlphaFold + ColabFold

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. GO:0022857 Enables the transfer of a substance, usually a specific substance or a group of related substances, from one side of a membrane to the other. GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other. GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins. GO:0015293 Enables the active transport of a solute across a membrane by a mechanism whereby two or more species are transported together in the same direction in a tightly coupled process not directly linked to a form of energy other than chemiosmotic energy.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 34.722
Human E-value: 4.43e-22
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: CytoplasmicMembrane
ColabFold pLDDT: 89.94

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 0.873

Structure A0A0H3GWT6

Pocket Pocket 27

P2Rank 0.966

Structure A0A0H3GWT6

Pocket Pocket 1

ColabFold model

FPocket 0.737 · Pocket 25

P2Rank 0.959 · Pocket 1

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 148 / 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.

5 GO

Gene Ontology (GO)

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0022857 Enables the transfer of a substance, usually a specific substance or a group of related substances, from one side of a membrane to the other.
GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
GO:0015293 Enables the active transport of a solute across a membrane by a mechanism whereby two or more species are transported together in the same direction in a tightly coupled process not directly linked to a form of energy other than chemiosmotic energy.

Sequence Features

Domain/signature hits from InterPro and related databases.

69 records

Show feature table

Start	End	DB	Term	Name
335	357	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
357	361	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
288	306	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
35	53	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
141	164	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
396	418	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
54	75	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
82	104	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
267	287	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
16	460	Pfam	PF00083	Sugar (and other) transporter
16	460	InterPro	IPR005828	Major facilitator, sugar transporter-like
322	339	ProSitePatterns	PS00216	Sugar transport proteins signature 1.
322	339	InterPro	IPR005829	Sugar transporter, conserved site
362	385	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
12	34	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
208	266	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
422	443	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
108	130	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
113	138	ProSitePatterns	PS00217	Sugar transport proteins signature 2.
113	138	InterPro	IPR005829	Sugar transporter, conserved site
304	326	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
76	81	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
334	356	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
5	237	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
5	237	InterPro	IPR036259	MFS transporter superfamily
71	88	ProSitePatterns	PS00216	Sugar transport proteins signature 1.
71	88	InterPro	IPR005829	Sugar transporter, conserved site
16	451	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
16	451	InterPro	IPR020846	Major facilitator superfamily domain
108	129	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
417	421	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
422	444	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
386	396	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
455	475	Coils	Coil	Coil
307	327	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
8	460	SUPERFAMILY	SSF103473	MFS general substrate transporter
8	460	InterPro	IPR036259	MFS transporter superfamily
165	183	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
328	333	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
362	384	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
130	140	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
103	107	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
397	416	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
142	164	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
12	34	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
5	467	PANTHER	PTHR48020	PROTON MYO-INOSITOL COTRANSPORTER
1	11	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
184	207	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
54	75	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
444	478	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
241	471	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
241	471	InterPro	IPR036259	MFS transporter superfamily
184	206	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
15	449	CDD	cd17359	MFS_XylE_like
5	457	NCBIfam	TIGR00879	sugar porter family MFS transporter
5	457	InterPro	IPR003663	Sugar/inositol transporter
5	466	FunFam	G3DSA:1.20.1250.20:FF:000122	D-xylose transporter XylE
267	289	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
82	102	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
108	127	PRINTS	PR00171	Sugar transporter signature
108	127	InterPro	IPR003663	Sugar/inositol transporter
24	34	PRINTS	PR00171	Sugar transporter signature
24	34	InterPro	IPR003663	Sugar/inositol transporter
278	288	PRINTS	PR00171	Sugar transporter signature
278	288	InterPro	IPR003663	Sugar/inositol transporter
363	384	PRINTS	PR00171	Sugar transporter signature
363	384	InterPro	IPR003663	Sugar/inositol transporter
386	398	PRINTS	PR00171	Sugar transporter signature
386	398	InterPro	IPR003663	Sugar/inositol transporter

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_A0A0H3GWT6	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_00835	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
27				0.873

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	33.83	0.948
2	2.18	0.052
3	1.92	0.039
4	1.75	0.032
5	1.49	0.021

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
25				0.737
18				0.342

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	30.7	0.936
2	2.85	0.089
3	2.24	0.055
4	2.09	0.047
5	2.07	0.046

Ligand evidence

Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.

154 records

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
37X	5C65	P11169	568.7 Da LogP -0.45 TPSA 198.8	3 viol.	✓ Clean	`CCCCCCC(CCCCCC)(CO[C@@H]1[C@H]([C@@H]([C@H]([C@…`
F00	7CRZ	P11169	332.4 Da LogP 1.11 TPSA 99.4	✓ Ro5	✓ Clean	`C=CCCCCCCCCCO[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1…`
OLC	7CRZ	P11169	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](CO)O`
Y01	5C65	P11169	486.7 Da LogP 7.80 TPSA 63.6	1 viol.	✓ Clean	`CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3…`

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
CHEMBL5661873	P11166	9.52	508.5 Da LogP 4.04 TPSA 135.9	1 viol.	✓ Clean	`COc1ccc2nc(C(N)=O)cc(C(=O)Nc3c(C(F)(F)F)nn(Cc4c…`
CHEMBL5661842	P11166	9.00	514.4 Da LogP 4.31 TPSA 126.7	1 viol.	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)cc(F)c23)c(C(F)(…`
CHEMBL5661847	P11166	9.00	499.5 Da LogP 4.86 TPSA 102.9	✓ Ro5	✓ Clean	`CCc1ccc(Cn2nc(C(F)(F)F)c(NC(=O)c3cc(C(N)=O)nc4c…`
CHEMBL5661848	P11166	9.00	442.5 Da LogP 3.46 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1nn(Cc2ccc(C#N)cc2)c(C)c1NC(=O)c1cc(C(N)=O)nc…`
CHEMBL4448899	P11166	8.70	496.4 Da LogP 4.17 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL5661896	P11166	8.70	529.3 Da LogP 5.40 TPSA 96.5	2 viol.	✓ Clean	`Cc1nn(Cc2ccc(C#N)cn2)c(C)c1NC(=O)c1cc(C(F)(F)F)…`
CHEMBL5661910	P11166	8.70	514.4 Da LogP 4.31 TPSA 126.7	1 viol.	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)c(F)cc23)c(C(F)(…`
CHEMBL5661838	P11166	8.52	428.4 Da LogP 3.15 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1nn(Cc2ccc(C#N)cc2)cc1NC(=O)c1cc(C(N)=O)nc2cc…`
CHEMBL5661843	P11166	8.52	496.4 Da LogP 4.17 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cccc(F)c23)c(C(F)(F)F…`
CHEMBL5661878	P11166	8.52	496.4 Da LogP 4.17 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL5661885	P11166	8.52	546.3 Da LogP 6.14 TPSA 83.6	2 viol.	✓ Clean	`Cc1nn(Cc2ccc(C#N)c(F)c2)c(C)c1NC(=O)c1cc(C(F)(F…`
CHEMBL5661888	P11166	8.52	512.9 Da LogP 4.68 TPSA 126.7	1 viol.	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3c(Cl)cccc23)c(C(F)(F)…`
CHEMBL5661828	P11166	8.40	518.5 Da LogP 6.05 TPSA 96.5	2 viol.	✓ Clean	`Cc1c(NC(=O)c2cc(-c3nccs3)nc3ccccc23)c(C(F)(F)F)…`
CHEMBL5661865	P11166	8.40	528.3 Da LogP 6.00 TPSA 83.6	2 viol.	✓ Clean	`Cc1nn(Cc2ccc(C#N)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)…`
CHEMBL5661934	P11166	8.40	497.4 Da LogP 3.56 TPSA 139.6	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL4092369	P11166	8.31	577.7 Da LogP 3.28 TPSA 151.0	1 viol.	✓ Clean	`C/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]…`
CHEMBL5661849	P11166	8.30	496.4 Da LogP 4.17 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3ccc(F)cc23)c(C(F)(F)F…`
CHEMBL5661852	P11166	8.30	498.4 Da LogP 2.96 TPSA 152.5	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL5661908	P11166	8.30	555.4 Da LogP 5.20 TPSA 112.1	2 viol.	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL5661921	P11166	8.30	496.4 Da LogP 4.17 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3c(F)cccc23)c(C(F)(F)F…`
CHEMBL5661901	P11166	8.22	478.4 Da LogP 4.03 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3ccccc23)c(C(F)(F)F)nn…`
CHEMBL5661932	P11166	8.22	521.3 Da LogP 6.27 TPSA 59.8	2 viol.	✓ Clean	`Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc…`
CHEMBL5661884	P11166	8.15	492.5 Da LogP 4.34 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1ccc2nc(C(N)=O)cc(C(=O)Nc3c(C(F)(F)F)nn(Cc4cc…`
CHEMBL5661892	P11166	8.15	485.4 Da LogP 4.61 TPSA 102.9	✓ Ro5	✓ Clean	`Cc1ccccc1Cn1nc(C(F)(F)F)c(NC(=O)c2cc(C(N)=O)nc3…`
CHEMBL5661918	P11166	8.15	428.4 Da LogP 3.15 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)cnn1Cc1ccc…`
CHEMBL5661930	P11166	8.15	516.5 Da LogP 4.73 TPSA 114.3	1 viol.	✓ Clean	`Cc1c(NC(=O)c2cc(-c3ncnn3C)nc3ccccc23)c(C(F)(F)F…`
CHEMBL5661940	P11166	8.15	470.5 Da LogP 4.27 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(C)C)nn…`
CHEMBL3781913	P11169	8.10	400.5 Da LogP 3.54 TPSA 59.3	✓ Ro5	✓ Clean	`COc1ccccc1N1CCCN(c2ncnc3c2cnn3-c2ccccc2)CC1`
CHEMBL5661915	P11166	8.10	492.5 Da LogP 4.34 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1ccc2c(C(=O)Nc3c(C(F)(F)F)nn(Cc4ccc(C#N)cc4)c…`
CHEMBL5661919	P11166	8.10	546.3 Da LogP 6.14 TPSA 83.6	2 viol.	✓ Clean	`Cc1nn(Cc2ccc(C#N)cc2F)c(C)c1NC(=O)c1cc(C(F)(F)F…`
CHEMBL5661850	P11166	8.05	539.4 Da LogP 5.32 TPSA 102.9	2 viol.	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL3780239	P11169	8.00	404.4 Da LogP 3.29 TPSA 59.3	✓ Ro5	✓ Clean	`COc1ccc(F)cc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1`
CHEMBL5661933	P11166	8.00	479.4 Da LogP 3.42 TPSA 139.6	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cnccc23)c(C(F)(F)F)nn…`
CHEMBL5661907	P11166	7.96	485.4 Da LogP 4.61 TPSA 102.9	✓ Ro5	✓ Clean	`Cc1cccc(Cn2nc(C(F)(F)F)c(NC(=O)c3cc(C(N)=O)nc4c…`
CHEMBL4645691	P11169	7.92	498.6 Da LogP 4.99 TPSA 114.1	✓ Ro5	✓ Clean	`CCC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[…`
CHEMBL5661913	P11166	7.92	502.5 Da LogP 4.23 TPSA 126.7	1 viol.	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL5661874	P11166	7.85	479.4 Da LogP 3.42 TPSA 139.6	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3ccncc23)c(C(F)(F)F)nn…`
CHEMBL5661939	P11166	7.75	492.5 Da LogP 4.34 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1cccc2nc(C(N)=O)cc(C(=O)Nc3c(C(F)(F)F)nn(Cc4c…`
CHEMBL5661911	P11166	7.72	482.4 Da LogP 3.86 TPSA 126.7	✓ Ro5	✓ Clean	`N#Cc1ccc(Cn2cc(NC(=O)c3cc(C(N)=O)nc4cc(F)ccc34)…`
CHEMBL5661922	P11166	7.70	575.3 Da LogP 6.98 TPSA 59.8	2 viol.	✓ Clean	`Cc1c(NC(=O)c2cc(C(F)(F)F)nc3ccc(Br)cc23)c(C(F)(…`
CHEMBL5661833	P11166	7.62	508.5 Da LogP 4.04 TPSA 135.9	1 viol.	✓ Clean	`COc1ccc2c(C(=O)Nc3c(C(F)(F)F)nn(Cc4ccc(C#N)cc4)…`
CHEMBL5661929	P11166	7.60	496.4 Da LogP 4.17 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL4289139	P11166	7.59	550.0 Da LogP 6.29 TPSA 64.6	2 viol.	✓ Clean	`N#Cc1ccccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(=…`
CHEMBL4647311	P11169	7.58	498.6 Da LogP 4.64 TPSA 114.1	✓ Ro5	✓ Clean	`CC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[n…`
CHEMBL5661834	P11166	7.58	498.4 Da LogP 2.96 TPSA 152.5	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL5661890	P11166	7.50	497.4 Da LogP 3.56 TPSA 139.6	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL4634839	P11169	7.48	512.6 Da LogP 5.03 TPSA 114.1	2 viol.	✓ Clean	`CCC(CC)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH…`
CHEMBL4445670	P11166	7.46	515.5 Da LogP 3.28 TPSA 100.7	1 viol.	✓ Clean	`CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)…`
CHEMBL5661859	P11166	7.46	485.5 Da LogP 3.49 TPSA 139.6	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3scnc23)c(C(F)(F)F)nn1…`
CHEMBL3781331	P11169	7.43	429.5 Da LogP 2.25 TPSA 102.4	✓ Ro5	✓ Clean	`COc1ccc(C(N)=O)cc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)…`
CHEMBL592105	P11166	7.42	389.5 Da LogP 4.17 TPSA 30.0	✓ Ro5	Alert	`CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2…`
CHEMBL3780972	P11169	7.40	404.4 Da LogP 3.29 TPSA 59.3	✓ Ro5	✓ Clean	`COc1cc(F)ccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1`
CHEMBL3781548	P11169	7.40	404.4 Da LogP 3.29 TPSA 59.3	✓ Ro5	✓ Clean	`COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2F)CC1`
CHEMBL5661942	P11166	7.37	535.3 Da LogP 6.83 TPSA 59.8	2 viol.	✓ Clean	`Cc1nn(C(C)c2ccc(F)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F…`
CHEMBL5661845	P11166	7.35	479.4 Da LogP 3.42 TPSA 139.6	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3ncccc23)c(C(F)(F)F)nn…`
CHEMBL3781151	P11169	7.34	404.4 Da LogP 3.29 TPSA 59.3	✓ Ro5	✓ Clean	`COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccc(F)cc2)CC1`
CHEMBL4634011	P11169	7.33	496.6 Da LogP 4.75 TPSA 114.1	✓ Ro5	✓ Clean	`O=C(COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n…`
CHEMBL3780144	P11169	7.30	411.5 Da LogP 3.02 TPSA 83.1	✓ Ro5	✓ Clean	`COc1ccc(C#N)cc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1`
CHEMBL4634177	O97467	7.26	482.5 Da LogP 4.07 TPSA 122.6	✓ Ro5	✓ Clean	`CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc(-c4cn[nH]c4)cc…`
CHEMBL4645191	O97467	7.26	525.6 Da LogP 4.09 TPSA 125.1	1 viol.	✓ Clean	`CC(=O)N1CCc2nc(-c3cccc(OCC(=O)NC(C)C)c3)nc(Nc3c…`
CHEMBL5754009	O97467	7.26	539.6 Da LogP 4.48 TPSA 125.1	1 viol.	✓ Clean	`CC(=O)N1CCc2nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc(N…`
CHEMBL5767973	O97467	7.26	553.7 Da LogP 4.72 TPSA 125.1	1 viol.	✓ Clean	`CC(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c…`
CHEMBL5769176	O97467	7.26	484.6 Da LogP 4.60 TPSA 114.1	✓ Ro5	✓ Clean	`CCC(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]…`
CHEMBL5799651	O97467	7.26	510.6 Da LogP 5.93 TPSA 104.8	2 viol.	✓ Clean	`O=C(COc1cccc(-c2nc(Nc3ccc(-c4cn[nH]c4)cc3)c3scc…`
CHEMBL5801060	O97467	7.26	496.6 Da LogP 5.54 TPSA 104.8	1 viol.	✓ Clean	`O=C(COc1cccc(-c2nc(Nc3ccc(-c4cn[nH]c4)cc3)c3scc…`
CHEMBL5806013	O97467	7.26	553.7 Da LogP 4.87 TPSA 125.1	1 viol.	✓ Clean	`CCC(CC)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH…`
CHEMBL5841689	O97467	7.26	498.6 Da LogP 4.99 TPSA 114.1	✓ Ro5	✓ Clean	`CCC(CC)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH…`
CHEMBL5869783	O97467	7.26	512.6 Da LogP 6.18 TPSA 104.8	2 viol.	✓ Clean	`CCC(C)(C)NC(=O)COc1cccc(-c2nc(Nc3ccc(-c4cn[nH]c…`
CHEMBL5885621	O97467	7.26	484.6 Da LogP 4.25 TPSA 114.1	✓ Ro5	✓ Clean	`CC(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c…`
CHEMBL5896977	O97467	7.26	498.6 Da LogP 4.64 TPSA 114.1	✓ Ro5	✓ Clean	`CCC(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]…`
CHEMBL5983371	O97467	7.26	498.6 Da LogP 4.50 TPSA 114.1	✓ Ro5	✓ Clean	`CC(C)CNC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]…`
CHEMBL5984458	O97467	7.26	512.6 Da LogP 4.89 TPSA 114.1	1 viol.	✓ Clean	`CC(C)(C)CNC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[…`
CHEMBL5993683	O97467	7.26	496.6 Da LogP 4.32 TPSA 122.6	✓ Ro5	✓ Clean	`CC(C)CNC(=O)COc1cccc(-c2nc(Nc3ccc(-c4cn[nH]c4)c…`
CHEMBL6007266	O97467	7.26	539.6 Da LogP 4.82 TPSA 125.1	1 viol.	✓ Clean	`CCC(CC)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH…`
CHEMBL4633651	P11169	7.24	497.6 Da LogP 4.22 TPSA 116.9	✓ Ro5	✓ Clean	`CC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[n…`
CHEMBL5661925	P11166	7.23	511.3 Da LogP 5.51 TPSA 69.0	2 viol.	✓ Clean	`Cc1nn(CC2CCOCC2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2cc…`
CHEMBL3780372	P11169	7.22	387.4 Da LogP 2.55 TPSA 72.2	✓ Ro5	✓ Clean	`COc1ccncc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1`
CHEMBL3781149	P11169	7.22	372.4 Da LogP 2.85 TPSA 70.3	✓ Ro5	✓ Clean	`Oc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1`
CHEMBL547470	P11166	7.20	478.6 Da LogP 5.01 TPSA 52.2	1 viol.	✓ Clean	`CCC1=C(CC2NCCc3cc(OC)c(OC)cc32)CC2c3cc(OC)c(OC)…`
CHEMBL3780785	P11169	7.19	386.5 Da LogP 3.15 TPSA 59.3	✓ Ro5	✓ Clean	`COc1ccccc1N1CCN(c2ncnc3c2ncn3-c2ccccc2)CC1`
CHEMBL4638234	P11169	7.17	482.5 Da LogP 4.36 TPSA 114.1	✓ Ro5	✓ Clean	`O=C(COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n…`
CHEMBL5661895	P11166	7.17	503.4 Da LogP 3.63 TPSA 139.6	1 viol.	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL3780717	P11169	7.16	381.4 Da LogP 3.01 TPSA 73.9	✓ Ro5	✓ Clean	`N#Cc1cccc(N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1`
CHEMBL3781835	P11169	7.16	387.4 Da LogP 2.55 TPSA 72.2	✓ Ro5	✓ Clean	`COc1cccnc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1`
CHEMBL5661862	P11166	7.13	512.5 Da LogP 5.99 TPSA 96.5	2 viol.	✓ Clean	`Cc1c(NC(=O)c2cc(-c3cccnc3)nc3ccccc23)c(C(F)(F)F…`
CHEMBL5661920	P11166	7.11	498.4 Da LogP 2.96 TPSA 152.5	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL3781535	P11166	7.10	405.4 Da LogP 2.68 TPSA 72.2	✓ Ro5	✓ Clean	`COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ncccc2F)CC1`
CHEMBL5661927	P11166	7.09	536.5 Da LogP 4.92 TPSA 103.9	1 viol.	✓ Clean	`Cc1c(NC(=O)c2cc(C(=O)N3CCC3)nc3cc(F)ccc23)c(C(F…`
CHEMBL5661924	P11166	7.06	535.3 Da LogP 6.46 TPSA 59.8	2 viol.	✓ Clean	`Cc1nn(CCc2ccc(F)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)n…`
CHEMBL3780460	P11169	7.05	422.4 Da LogP 3.43 TPSA 59.3	✓ Ro5	✓ Clean	`COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2cc(F)cc(F)c2)CC1`
CHEMBL5661867	P11166	7.05	487.4 Da LogP 3.16 TPSA 152.7	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL5661935	P11166	7.03	442.4 Da LogP 5.51 TPSA 59.8	1 viol.	✓ Clean	`Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc…`
CHEMBL3780043	P11169	7.02	400.5 Da LogP 3.46 TPSA 59.3	✓ Ro5	✓ Clean	`COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2cccc(C)c2)CC1`
CHEMBL4648466	P11169	7.01	470.5 Da LogP 4.21 TPSA 114.1	✓ Ro5	✓ Clean	`CC(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c…`
CHEMBL111738	P11166	7.00	672.9 Da LogP 4.09 TPSA 174.6	2 viol.	✓ Clean	`C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC…`
CHEMBL4649311	P11166	6.98	557.7 Da LogP 5.29 TPSA 108.1	2 viol.	✓ Clean	`CC(CF)N1CCc2nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc(N…`
CHEMBL50588	P11166	6.97	480.6 Da LogP 4.94 TPSA 52.2	✓ Ro5	✓ Clean	`CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C…`
CHEMBL3780235	P11169	6.96	416.5 Da LogP 3.16 TPSA 68.5	✓ Ro5	✓ Clean	`COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2OC)CC1`
CHEMBL3781654	P11166	6.96	404.4 Da LogP 3.29 TPSA 59.3	✓ Ro5	✓ Clean	`COc1cccc(F)c1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1`
CHEMBL5661909	P11166	6.96	468.5 Da LogP 6.36 TPSA 73.0	1 viol.	✓ Clean	`Cc1cc(C)c2nc(-c3ccco3)cc(C(=O)Nc3c(C)nn(Cc4ccc(…`

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
ZINC104201097	1.000	339.8 Da LogP 4.65 TPSA 72.5	✓ Ro5	Alert	`Cc1nn(C(=O)c2ccncc2)c(C)c1/N=N\c1ccc(Cl)cc1`
ZINC11592912	1.000	281.4 Da LogP 1.04 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@H]1C[C@@H](C)C[C@H]([C@@H](O)CC2CC(=O)NC(=O…`
ZINC11679768	1.000	480.6 Da LogP 4.94 TPSA 52.2	✓ Ro5	✓ Clean	`CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[…`
ZINC12353732	1.000	228.2 Da LogP 2.97 TPSA 60.7	✓ Ro5	✓ Clean	`Oc1ccc(/C=C\c2cc(O)cc(O)c2)cc1`
ZINC1245411	1.000	400.5 Da LogP 3.46 TPSA 59.3	✓ Ro5	✓ Clean	`COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2cccc(C)c2)CC1`
ZINC1310350	1.000	374.4 Da LogP 3.28 TPSA 50.1	✓ Ro5	✓ Clean	`Fc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1`
ZINC13719850	1.000	281.4 Da LogP 1.04 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@@H]1C[C@@H]([C@@H](O)CC2CC(=O)NC(=O)C2)C(=O…`
ZINC1501016315	1.000	314.5 Da LogP 3.75 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCCC(=O)OC[C@@H](O)CO`
ZINC1501016316	1.000	314.5 Da LogP 3.75 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCCC(=O)OC[C@H](O)CO`
ZINC18168913	1.000	339.8 Da LogP 4.65 TPSA 72.5	✓ Ro5	Alert	`Cc1nn(C(=O)c2ccncc2)c(C)c1/N=N/c1ccc(Cl)cc1`
ZINC1857524289	1.000	228.2 Da LogP 2.97 TPSA 60.7	✓ Ro5	✓ Clean	`Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1`
ZINC2038077523	1.000	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](O)CO`
ZINC2115567	1.000	281.4 Da LogP 1.04 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@H]1C[C@@H](C)C[C@@H]([C@H](O)CC2CC(=O)NC(=O…`
ZINC252484626	1.000	479.6 Da LogP 3.49 TPSA 95.9	✓ Ro5	✓ Clean	`C=C1[C@@H](C)[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@]2…`
ZINC252484627	1.000	479.6 Da LogP 3.49 TPSA 95.9	✓ Ro5	✓ Clean	`C=C1[C@@H](C)[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@]2…`
ZINC253494688	1.000	265.3 Da LogP 0.50 TPSA 67.8	✓ Ro5	✓ Clean	`COc1ccc(C[C@@H]2NC[C@@H](O)[C@H]2OC(C)=O)cc1`
ZINC253839016	1.000	479.6 Da LogP 3.49 TPSA 95.9	✓ Ro5	✓ Clean	`C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23…`
ZINC2567912	1.000	281.4 Da LogP 1.04 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@H]1C[C@H](C)C(=O)[C@@H]([C@H](O)CC2CC(=O)NC…`
ZINC25781619	1.000	480.6 Da LogP 4.94 TPSA 52.2	✓ Ro5	✓ Clean	`CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1C[C…`
ZINC299811549	1.000	479.6 Da LogP 3.49 TPSA 95.9	✓ Ro5	✓ Clean	`C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23…`
ZINC3201918	1.000	480.6 Da LogP 4.94 TPSA 52.2	✓ Ro5	✓ Clean	`CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1C[C…`
ZINC32840893	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840901	1.000	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840903	1.000	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)CO`
ZINC33503689	1.000	314.4 Da LogP 2.67 TPSA 106.5	✓ Ro5	✓ Clean	`N#Cc1ccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)cc1`
ZINC3830746	1.000	480.6 Da LogP 4.94 TPSA 52.2	✓ Ro5	✓ Clean	`CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[…`
ZINC3830747	1.000	480.6 Da LogP 4.94 TPSA 52.2	✓ Ro5	✓ Clean	`CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C…`
ZINC3871566	1.000	265.3 Da LogP 0.50 TPSA 67.8	✓ Ro5	✓ Clean	`COc1ccc(C[C@H]2NC[C@@H](O)[C@H]2OC(C)=O)cc1`
ZINC3871567	1.000	265.3 Da LogP 0.50 TPSA 67.8	✓ Ro5	✓ Clean	`COc1ccc(C[C@H]2NC[C@@H](O)[C@@H]2OC(C)=O)cc1`
ZINC3871569	1.000	265.3 Da LogP 0.50 TPSA 67.8	✓ Ro5	✓ Clean	`COc1ccc(C[C@H]2NC[C@H](O)[C@@H]2OC(C)=O)cc1`
ZINC3872170	1.000	281.4 Da LogP 1.04 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@H]1C[C@H](C)C(=O)[C@H]([C@H](O)CC2CC(=O)NC(…`
ZINC3872171	1.000	281.4 Da LogP 1.04 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[…`
ZINC3872172	1.000	281.4 Da LogP 1.04 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)…`
ZINC402718	1.000	265.3 Da LogP 0.50 TPSA 67.8	✓ Ro5	✓ Clean	`COc1ccc(C[C@@H]2NC[C@@H](O)[C@@H]2OC(C)=O)cc1`
ZINC4073970	1.000	281.4 Da LogP 1.04 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@H]1C[C@@H](C)C(=O)[C@@H]([C@H](O)CC2CC(=O)N…`
ZINC4362176	1.000	279.4 Da LogP 3.75 TPSA 28.2	✓ Ro5	Alert	`CN(C)CCCNc1c2ccccc2nc2ccccc12`
ZINC5528197	1.000	281.4 Da LogP 1.04 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@H]1C[C@@H](C)C[C@@H]([C@@H](O)CC2CC(=O)NC(=…`
ZINC5529502	1.000	281.4 Da LogP 1.04 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@H]1C[C@H](C)C(=O)[C@H]([C@@H](O)CC2CC(=O)NC…`
ZINC6787	1.000	228.2 Da LogP 2.97 TPSA 60.7	✓ Ro5	✓ Clean	`Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1`
ZINC72107414	1.000	281.4 Da LogP 1.04 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@H]1C[C@@H](C)C[C@H]([C@H](O)CC2CC(=O)NC(=O)…`
ZINC725433050	1.000	342.5 Da LogP 4.53 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCCC(=O)OC[C@@H](O)CO`
ZINC725433052	1.000	342.5 Da LogP 4.53 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCCC(=O)OC[C@H](O)CO`
ZINC76945157	1.000	479.6 Da LogP 3.49 TPSA 95.9	✓ Ro5	✓ Clean	`C=C1[C@@H](C)[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@@]…`
ZINC7997818	1.000	265.3 Da LogP 0.50 TPSA 67.8	✓ Ro5	✓ Clean	`COc1ccc(C[C@@H]2NC[C@H](O)[C@@H]2OC(C)=O)cc1`
ZINC7998095	1.000	265.3 Da LogP 0.50 TPSA 67.8	✓ Ro5	✓ Clean	`COc1ccc(C[C@@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1`
ZINC8579261	1.000	281.4 Da LogP 1.04 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@H]1C[C@@H](C)C(=O)[C@@H]([C@@H](O)CC2CC(=O)…`
ZINC8618456	1.000	242.2 Da LogP 0.73 TPSA 94.7	✓ Ro5	✓ Clean	`O=c1[nH]cnc2nc([C@@H](O)c3ccccc3)[nH]c12`
ZINC8618458	1.000	242.2 Da LogP 0.73 TPSA 94.7	✓ Ro5	✓ Clean	`O=c1[nH]cnc2nc([C@H](O)c3ccccc3)[nH]c12`
ZINC898523	1.000	480.6 Da LogP 4.94 TPSA 52.2	✓ Ro5	✓ Clean	`CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1C[C@…`
ZINC954	1.000	265.3 Da LogP 0.50 TPSA 67.8	✓ Ro5	✓ Clean	`COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1`

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.