Protein profile

VK055_2642

sodium:solute symporter family protein

Genome: KpATCC43816

Gene: AIK81236.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GIN9

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Amino acids 495

Annotations 6

Features 49

PDB binders 0

Druggability 0.763

Overview

Basic information about this protein and its source genome.

Accession: VK055_2642
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK81236.1
Status: annotated
Amino acids: 495
Structure source: AlphaFold + ColabFold

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:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. 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. GO:0006814 The directed movement of sodium ions (Na+) into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 28.042
Human E-value: 9.59e-06
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 28.505
Localization: CytoplasmicMembrane
ColabFold pLDDT: 88.37

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 0.763

Structure A0A0H3GIN9

Pocket Pocket 6

P2Rank 0.688

Structure A0A0H3GIN9

Pocket Pocket 1

ColabFold model

FPocket 0.876 · Pocket 26

P2Rank 0.987 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 23 / 4744 genomes with a hit

Normalized 0.005

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

6 GO

Gene Ontology (GO)

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:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
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.
GO:0006814 The directed movement of sodium ions (Na+) into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore.

Sequence Features

Domain/signature hits from InterPro and related databases.

49 records

Show feature table

Start	End	DB	Term	Name
458	495	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
286	296	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
120	142	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
74	95	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
157	177	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
407	428	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
22	481	Gene3D	G3DSA:1.20.1730.10	Sodium/glucose cotransporter
22	481	InterPro	IPR038377	Sodium/glucose symporter superfamily
360	382	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
205	223	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
401	406	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
69	73	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
295	317	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
380	400	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
44	68	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
183	205	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
468	495	MobiDBLite	mobidb-lite	consensus disorder prediction
263	285	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
432	454	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
96	115	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
243	262	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
146	156	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
224	242	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
71	93	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
429	433	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
357	374	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
225	242	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
3	433	ProSiteProfiles	PS50283	Sodium:solute symporter family profile.
3	433	InterPro	IPR001734	Sodium/solute symporter
44	66	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
318	356	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
25	43	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
116	145	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
178	183	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
387	404	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
297	317	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
411	428	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
6	455	CDD	cd10322	SLC5sbd
1	5	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
375	379	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
5	24	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
2	472	PANTHER	PTHR48086	SODIUM/PROLINE SYMPORTER-RELATED
6	24	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
157	176	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
263	285	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
34	419	Pfam	PF00474	Sodium:solute symporter family
34	419	InterPro	IPR001734	Sodium/solute symporter
434	457	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
184	204	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.

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_A0A0H3GIN9	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_2642	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
6				0.763
26				0.633
14				0.318
11				0.24

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	11.69	0.621
2	8.7	0.465
3	6.13	0.304
4	4.05	0.162
5	2.3	0.058

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
26				0.876
24				0.316
20				0.281

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	41.2	0.965
2	6.95	0.359
3	5.07	0.231
4	4.11	0.165
5	3.7	0.14

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.

150 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.

No PDB ligands found through similar proteins.

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
CHEMBL485830	P13866	9.80	330.3 Da LogP -2.87 TPSA 176.1	✓ Ro5	✓ Clean	`NC(=O)CC[C@H](N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]…`
CHEMBL521026	P13866	9.77	372.4 Da LogP -2.69 TPSA 179.1	✓ Ro5	✓ Clean	`CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C…`
CHEMBL4297625	P13866	9.30	416.5 Da LogP 1.13 TPSA 108.6	✓ Ro5	✓ Clean	`CCc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]…`
CHEMBL5835461	P13866	9.24	450.9 Da LogP 0.73 TPSA 117.8	✓ Ro5	✓ Clean	`OC[C@@]12CO[C@@](c3ccc(Cl)c(Cc4ccc5c(c4)OCCO5)c…`
CHEMBL3690855	P13866	9.15	451.0 Da LogP 4.81 TPSA 76.0	✓ Ro5	✓ Clean	`C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(C(C)(C)…`
CHEMBL3686477	P13866	9.05	436.9 Da LogP 4.56 TPSA 76.0	✓ Ro5	✓ Clean	`CC(C)(C)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-…`
CHEMBL5873761	P13866	9.01	549.5 Da LogP 3.57 TPSA 114.3	1 viol.	✓ Clean	`C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cc(F)cc(OC(C…`
CHEMBL3686485	P13866	8.96	458.9 Da LogP 4.77 TPSA 76.0	✓ Ro5	✓ Clean	`CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2…`
CHEMBL3690821	P13866	8.96	438.5 Da LogP 4.36 TPSA 76.0	✓ Ro5	✓ Clean	`CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)[C@@H]…`
CHEMBL3695107	P13866	8.96	534.5 Da LogP 4.62 TPSA 94.5	1 viol.	✓ Clean	`CCOc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c…`
CHEMBL4073540	P13866	8.96	611.8 Da LogP 2.17 TPSA 122.6	1 viol.	✓ Clean	`CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC4(C(…`
CHEMBL1770248	P53792	8.94	436.9 Da LogP 1.36 TPSA 108.6	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@…`
CHEMBL3686471	P13866	8.92	436.9 Da LogP 4.56 TPSA 76.0	✓ Ro5	✓ Clean	`CC(C)(C)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-…`
CHEMBL5887409	P13866	8.92	573.5 Da LogP 5.13 TPSA 98.1	2 viol.	✓ Clean	`C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cc(F)cc(OC(C…`
CHEMBL5959697	P13866	8.92	573.5 Da LogP 5.13 TPSA 98.1	2 viol.	✓ Clean	`C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cc(F)cc(OC(C…`
CHEMBL6059327	P13866	8.92	523.5 Da LogP 4.25 TPSA 98.1	1 viol.	✓ Clean	`C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cc(F)cc(OC(C…`
CHEMBL3686475	P13866	8.89	464.8 Da LogP 4.17 TPSA 85.2	✓ Ro5	✓ Clean	`O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(-…`
CHEMBL3686489	P13866	8.89	438.5 Da LogP 4.42 TPSA 76.0	✓ Ro5	✓ Clean	`CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2…`
CHEMBL3690854	P13866	8.89	478.9 Da LogP 4.41 TPSA 85.3	✓ Ro5	✓ Clean	`C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OC(F)(F…`
CHEMBL3690868	P13866	8.89	472.9 Da LogP 5.02 TPSA 76.0	1 viol.	✓ Clean	`CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)[C@@H]…`
CHEMBL5933905	P13866	8.89	539.9 Da LogP 4.77 TPSA 98.1	1 viol.	✓ Clean	`C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cc(F)cc(OC(C…`
CHEMBL3686463	P13866	8.85	406.5 Da LogP 3.71 TPSA 76.0	✓ Ro5	✓ Clean	`CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccc…`
CHEMBL3686472	P13866	8.85	416.5 Da LogP 4.22 TPSA 76.0	✓ Ro5	✓ Clean	`Cc1cccc(-n2nc(NC(=O)[C@H]3CNC(=O)C3)cc2-c2cccc(…`
CHEMBL3690863	P13866	8.85	462.9 Da LogP 4.53 TPSA 76.0	✓ Ro5	✓ Clean	`C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(C(F)(F)…`
CHEMBL3690875	P13866	8.85	492.9 Da LogP 4.45 TPSA 85.3	✓ Ro5	✓ Clean	`C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OCC(F)(…`
CHEMBL3695105	P13866	8.85	534.5 Da LogP 4.62 TPSA 94.5	1 viol.	✓ Clean	`CC(C)Oc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc…`
CHEMBL3695108	P13866	8.85	548.5 Da LogP 5.01 TPSA 94.5	2 viol.	✓ Clean	`CC(C)Oc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc…`
CHEMBL6044817	P13866	8.83	444.5 Da LogP 0.64 TPSA 117.8	✓ Ro5	✓ Clean	`CCc1ccc([C@]23OC[C@](CO)(O2)[C@@H](O)[C@H](O)[C…`
CHEMBL3686483	P13866	8.82	438.5 Da LogP 4.36 TPSA 76.0	✓ Ro5	✓ Clean	`CC(C)C(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)…`
CHEMBL3690942	P13866	8.82	437.6 Da LogP 4.26 TPSA 81.1	✓ Ro5	✓ Clean	`CCCc1cccc(-c2cc(NC(=O)C3CCS(=O)(=O)CC3)nn2-c2cc…`
CHEMBL3690989	P13866	8.82	414.5 Da LogP 3.96 TPSA 76.0	✓ Ro5	✓ Clean	`CCCc1cccc(-c2cc(NC(=O)C3CNC(=O)C34CC4)nn2-c2ccc…`
CHEMBL3686422	P13866	8.80	402.5 Da LogP 3.81 TPSA 76.0	✓ Ro5	✓ Clean	`CC(C)Cc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2…`
CHEMBL4084883	P13866	8.80	612.8 Da LogP 3.90 TPSA 119.3	1 viol.	✓ Clean	`CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(…`
CHEMBL3686428	P13866	8.77	402.5 Da LogP 3.87 TPSA 76.0	✓ Ro5	✓ Clean	`CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccc…`
CHEMBL3686484	P13866	8.77	458.9 Da LogP 4.77 TPSA 76.0	✓ Ro5	✓ Clean	`CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2…`
CHEMBL3695096	P13866	8.77	516.5 Da LogP 4.48 TPSA 94.5	1 viol.	✓ Clean	`CCOc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cc…`
CHEMBL3695097	P13866	8.77	530.5 Da LogP 4.87 TPSA 94.5	1 viol.	✓ Clean	`CCCOc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2c…`
CHEMBL3695109	P13866	8.77	564.5 Da LogP 4.25 TPSA 103.7	1 viol.	✓ Clean	`COCCOc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2…`
CHEMBL4102834	P13866	8.77	615.8 Da LogP 2.67 TPSA 122.6	1 viol.	✓ Clean	`CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(…`
CHEMBL3686379	P13866	8.74	402.5 Da LogP 3.91 TPSA 76.0	✓ Ro5	✓ Clean	`CC(C)(C)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-…`
CHEMBL3686440	P13866	8.74	402.5 Da LogP 3.81 TPSA 76.0	✓ Ro5	✓ Clean	`CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)[C@@H]3C)nn2…`
CHEMBL3695170	P13866	8.74	534.5 Da LogP 4.62 TPSA 94.5	1 viol.	✓ Clean	`CCOc1cc(F)cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c…`
CHEMBL4069350	P13866	8.74	613.8 Da LogP 2.42 TPSA 122.6	1 viol.	✓ Clean	`CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(…`
CHEMBL5864663	P13866	8.74	458.5 Da LogP 1.03 TPSA 117.8	✓ Ro5	✓ Clean	`CCCc1ccc([C@]23OC[C@](CO)(O2)[C@@H](O)[C@H](O)[…`
CHEMBL3686447	P13866	8.72	422.9 Da LogP 4.22 TPSA 76.0	✓ Ro5	✓ Clean	`CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccc…`
CHEMBL5913269	P13866	8.72	574.5 Da LogP 4.53 TPSA 111.0	1 viol.	✓ Clean	`C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cc(F)cc(OC(C…`
CHEMBL6027169	P13866	8.72	536.5 Da LogP 3.52 TPSA 120.3	1 viol.	✓ Clean	`COc1ncc(-n2nc(NC(=O)[C@H]3CNC(=O)[C@@H]3C)cc2-c…`
CHEMBL3686429	P13866	8.70	402.5 Da LogP 3.87 TPSA 76.0	✓ Ro5	✓ Clean	`CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cc…`
CHEMBL3695098	P13866	8.70	530.5 Da LogP 4.87 TPSA 94.5	1 viol.	✓ Clean	`CC(C)Oc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c…`
CHEMBL4093607	P13866	8.70	546.8 Da LogP 3.38 TPSA 94.4	1 viol.	✓ Clean	`CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCCNCC(C)(C)C…`
CHEMBL486028	P13866	8.70	331.4 Da LogP -1.00 TPSA 115.8	✓ Ro5	✓ Clean	`CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS…`
CHEMBL3695079	P13866	8.69	548.5 Da LogP 5.01 TPSA 94.5	2 viol.	✓ Clean	`CC(C)Oc1cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2c…`
CHEMBL3690883	P13866	8.68	472.5 Da LogP 4.11 TPSA 85.3	✓ Ro5	✓ Clean	`Cc1ccccc1-n1nc(NC(=O)[C@H]2CNC(=O)[C@@H]2C)cc1-…`
CHEMBL3695104	P13866	8.68	520.5 Da LogP 4.23 TPSA 94.5	1 viol.	✓ Clean	`CCOc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c…`
CHEMBL3695169	P13866	8.68	520.5 Da LogP 4.23 TPSA 94.5	1 viol.	✓ Clean	`COc1cc(F)cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2…`
CHEMBL485831	P13866	8.68	346.4 Da LogP -1.93 TPSA 155.8	✓ Ro5	✓ Clean	`NC(=O)CC[C@H](N)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]…`
CHEMBL3695161	P13866	8.67	520.5 Da LogP 4.23 TPSA 94.5	1 viol.	✓ Clean	`COc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2…`
CHEMBL3686449	P13866	8.66	402.5 Da LogP 3.87 TPSA 76.0	✓ Ro5	✓ Clean	`CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccc…`
CHEMBL3690960	P13866	8.66	416.5 Da LogP 4.18 TPSA 76.0	✓ Ro5	✓ Clean	`CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cc…`
CHEMBL4074614	P13866	8.66	601.8 Da LogP 2.32 TPSA 131.4	1 viol.	✓ Clean	`CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(…`
CHEMBL3690874	P13866	8.64	478.9 Da LogP 4.21 TPSA 85.2	✓ Ro5	✓ Clean	`O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(OCC(F)(F)F)c3)n(…`
CHEMBL3690879	P13866	8.64	458.4 Da LogP 4.07 TPSA 85.3	✓ Ro5	✓ Clean	`Cc1ccccc1-n1nc(NC(=O)[C@H]2CNC(=O)[C@@H]2C)cc1-…`
CHEMBL3695093	P13866	8.64	516.5 Da LogP 4.48 TPSA 94.5	1 viol.	✓ Clean	`CC(C)Oc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c…`
CHEMBL3695167	P13866	8.64	534.5 Da LogP 4.62 TPSA 94.5	1 viol.	✓ Clean	`CC(C)Oc1cc(F)cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc…`
CHEMBL4060670	P13866	8.64	530.7 Da LogP 2.85 TPSA 125.0	1 viol.	✓ Clean	`CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCCNCC(C)(C)C…`
CHEMBL3695072	P13866	8.63	534.5 Da LogP 4.62 TPSA 94.5	1 viol.	✓ Clean	`CC(C)Oc1cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2c…`
CHEMBL3686443	P13866	8.62	422.9 Da LogP 4.22 TPSA 76.0	✓ Ro5	✓ Clean	`CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccc…`
CHEMBL3686448	P13866	8.62	422.9 Da LogP 4.22 TPSA 76.0	✓ Ro5	✓ Clean	`CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cc…`
CHEMBL4072070	P13866	8.62	554.1 Da LogP 2.82 TPSA 128.5	1 viol.	✓ Clean	`CS[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCCC(=O)NC(C…`
CHEMBL3690831	P13866	8.59	454.5 Da LogP 4.12 TPSA 85.3	✓ Ro5	✓ Clean	`CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2…`
CHEMBL5745421	P13866	8.59	434.5 Da LogP 1.29 TPSA 119.6	✓ Ro5	✓ Clean	`Cc1cc(O)c([C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@…`
CHEMBL3690823	P13866	8.57	444.4 Da LogP 3.82 TPSA 85.3	✓ Ro5	✓ Clean	`Cc1ccccc1-n1nc(NC(=O)[C@H]2CNC(=O)C2)cc1-c1cccc…`
CHEMBL3690978	P13866	8.57	447.5 Da LogP 3.47 TPSA 88.5	✓ Ro5	✓ Clean	`CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)N3CCOC)nn2-c…`
CHEMBL4095070	P13866	8.57	627.8 Da LogP 2.86 TPSA 131.4	1 viol.	✓ Clean	`CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(…`
CHEMBL6042251	P13866	8.57	497.8 Da LogP 3.95 TPSA 98.1	✓ Ro5	✓ Clean	`C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cc(F)cc(OC(F…`
CHEMBL3695171	P13866	8.55	548.5 Da LogP 5.01 TPSA 94.5	2 viol.	✓ Clean	`CC(C)Oc1cc(F)cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc…`
CHEMBL3690833	P13866	8.54	462.4 Da LogP 3.90 TPSA 85.3	✓ Ro5	✓ Clean	`C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OC(F)(F…`
CHEMBL4090382	P13866	8.54	629.8 Da LogP 2.26 TPSA 131.8	1 viol.	✓ Clean	`CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCCC(=O)NC(C)…`
CHEMBL5821216	P13866	8.54	573.5 Da LogP 5.13 TPSA 98.1	2 viol.	✓ Clean	`C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cc(F)cc(OC(C…`
CHEMBL1779345	P53792	8.52	416.5 Da LogP 4.11 TPSA 60.2	✓ Ro5	✓ Clean	`CCCn1c(CN2C(=O)COc3c(C)cc(C)cc32)nnc1C1Cc2ccccc…`
CHEMBL3690836	P13866	8.52	456.5 Da LogP 4.50 TPSA 76.0	✓ Ro5	✓ Clean	`CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)[C@@H]…`
CHEMBL3690956	P13866	8.52	423.5 Da LogP 3.87 TPSA 81.1	✓ Ro5	✓ Clean	`CCCc1cccc(-c2cc(NC(=O)C3CCS(=O)(=O)C3)nn2-c2ccc…`
CHEMBL4225114	P13866	8.52	400.5 Da LogP 1.16 TPSA 110.4	✓ Ro5	✓ Clean	`CCc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C…`
CHEMBL4228878	P13866	8.52	412.5 Da LogP 1.47 TPSA 110.4	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](c2cc(Cc3ccc4c(c3)CC4)c(C3CC3)cc…`
CHEMBL3686426	P13866	8.51	406.5 Da LogP 3.71 TPSA 76.0	✓ Ro5	✓ Clean	`CCCc1cc(F)cc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2…`
CHEMBL3690885	P13866	8.51	446.4 Da LogP 4.02 TPSA 76.0	✓ Ro5	✓ Clean	`C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(C(F)(F)…`
CHEMBL3695083	P13866	8.51	578.6 Da LogP 5.66 TPSA 94.5	2 viol.	✓ Clean	`C[C@@H](OCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)n…`
CHEMBL3695099	P13866	8.51	546.5 Da LogP 4.11 TPSA 103.7	1 viol.	✓ Clean	`COCCOc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2…`
CHEMBL3695119	P13866	8.51	506.9 Da LogP 4.73 TPSA 85.2	1 viol.	✓ Clean	`C[C@@H](OCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)n…`
CHEMBL3690954	P13866	8.49	421.6 Da LogP 4.59 TPSA 70.0	✓ Ro5	✓ Clean	`CCCc1cccc(-c2cc(NC(=O)C3CC[S+]([O-])CC3)nn2-c2c…`
CHEMBL3695151	P13866	8.49	524.9 Da LogP 4.87 TPSA 85.2	1 viol.	✓ Clean	`C[C@@H](OCc1cc(F)cc(-c2cc(NC(=O)[C@@H]3CNC(=O)C…`
CHEMBL3690820	P13866	8.48	436.9 Da LogP 4.56 TPSA 76.0	✓ Ro5	✓ Clean	`CC(C)(C)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-…`
CHEMBL3690882	P13866	8.48	458.4 Da LogP 3.86 TPSA 85.3	✓ Ro5	✓ Clean	`Cc1ccccc1-n1nc(NC(=O)[C@H]2CNC(=O)C2)cc1-c1cccc…`
CHEMBL3695095	P13866	8.48	502.5 Da LogP 4.09 TPSA 94.5	1 viol.	✓ Clean	`COc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2ccc…`
CHEMBL3695140	P13866	8.48	430.6 Da LogP 4.52 TPSA 76.0	✓ Ro5	✓ Clean	`CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cc…`
CHEMBL4061935	P13866	8.48	505.7 Da LogP 2.56 TPSA 111.4	1 viol.	✓ Clean	`CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCCNC(C)(C)CO…`
CHEMBL3686357	P13866	8.47	462.4 Da LogP 3.90 TPSA 85.3	✓ Ro5	✓ Clean	`C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OC(F)(F…`
CHEMBL3690825	P13866	8.47	472.9 Da LogP 5.02 TPSA 76.0	1 viol.	✓ Clean	`CC(C)C(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)…`
CHEMBL3690891	P13866	8.47	490.5 Da LogP 4.22 TPSA 85.2	✓ Ro5	✓ Clean	`C[C@@H](OCc1cc(F)cc(-c2cc(NC(=O)[C@@H]3CNC(=O)C…`
CHEMBL6025701	P13866	8.47	506.5 Da LogP 3.51 TPSA 111.0	1 viol.	✓ Clean	`C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cc(F)cc(OC(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
ZINC13424697	1.000	436.4 Da LogP -0.20 TPSA 177.1	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](…`
ZINC13521023	1.000	436.4 Da LogP -0.20 TPSA 177.1	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](…`
ZINC13783789	1.000	436.4 Da LogP -0.20 TPSA 177.1	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@H]1O[C@H](C…`
ZINC143132475	1.000	408.9 Da LogP 1.84 TPSA 99.4	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@H](O)[C@H](O…`
ZINC143132699	1.000	408.9 Da LogP 1.84 TPSA 99.4	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@H](O)[C@H](O…`
ZINC203617161	1.000	408.9 Da LogP 1.84 TPSA 99.4	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@H]3O[C@@H](CO)[C@@H](O)[C@H](…`
ZINC203617166	1.000	408.9 Da LogP 1.84 TPSA 99.4	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]…`
ZINC247850412	1.000	436.4 Da LogP -0.20 TPSA 177.1	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](…`
ZINC254096047	1.000	408.9 Da LogP 1.84 TPSA 99.4	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@H](O)[C@@H](…`
ZINC254096051	1.000	408.9 Da LogP 1.84 TPSA 99.4	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@H](O)[C@@H](…`
ZINC3819138	1.000	408.9 Da LogP 1.84 TPSA 99.4	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](…`
ZINC3874668	1.000	436.4 Da LogP -0.20 TPSA 177.1	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@H]1O[C@@H](…`
ZINC3874669	1.000	436.4 Da LogP -0.20 TPSA 177.1	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@@H]…`
ZINC3874670	1.000	436.4 Da LogP -0.20 TPSA 177.1	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@H]1O[C@@H](…`
ZINC3874671	1.000	436.4 Da LogP -0.20 TPSA 177.1	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@@H]…`
ZINC3875408	1.000	436.4 Da LogP -0.20 TPSA 177.1	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](…`
ZINC4252704	1.000	436.4 Da LogP -0.20 TPSA 177.1	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](…`
ZINC43465393	1.000	436.4 Da LogP -0.20 TPSA 177.1	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@H]1O[C@@H](…`
ZINC43465395	1.000	436.4 Da LogP -0.20 TPSA 177.1	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@H]1O[C@H](C…`
ZINC44021884	1.000	436.4 Da LogP -0.20 TPSA 177.1	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@@H]…`
ZINC584578804	1.000	408.9 Da LogP 1.84 TPSA 99.4	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@H]3O[C@@H](CO)[C@H](O)[C@@H](…`
ZINC64034057	1.000	408.9 Da LogP 1.84 TPSA 99.4	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC71245097	1.000	408.9 Da LogP 1.84 TPSA 99.4	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O…`
ZINC8682406	1.000	439.5 Da LogP 4.57 TPSA 118.4	✓ Ro5	✓ Clean	`Cc1ccc(C)c(NC(=O)c2ccccc2NS(=O)(=O)c2cc([N+](=O…`
ZINC44960175	0.868	435.4 Da LogP -0.33 TPSA 182.9	1 viol.	Alert	`Nc1ccc(CCC(=O)c2c(O)cc(O)cc2O[C@@H]2O[C@@H](CO)…`
ZINC44960176	0.868	435.4 Da LogP -0.33 TPSA 182.9	1 viol.	Alert	`Nc1ccc(CCC(=O)c2c(O)cc(O)cc2O[C@@H]2O[C@@H](CO)…`
ZINC44960177	0.868	435.4 Da LogP -0.33 TPSA 182.9	1 viol.	Alert	`Nc1ccc(CCC(=O)c2c(O)cc(O)cc2O[C@@H]2O[C@H](CO)[…`
ZINC44960178	0.868	435.4 Da LogP -0.33 TPSA 182.9	1 viol.	Alert	`Nc1ccc(CCC(=O)c2c(O)cc(O)cc2O[C@@H]2O[C@H](CO)[…`
ZINC13558208	0.852	450.4 Da LogP 0.10 TPSA 166.1	1 viol.	✓ Clean	`COc1ccc(CCC(=O)c2c(O)cc(O)cc2O[C@@H]2O[C@H](CO)…`
ZINC31164435	0.833	450.4 Da LogP 0.10 TPSA 166.1	1 viol.	✓ Clean	`COc1cc(O)c(C(=O)CCc2ccc(O)cc2)c(O[C@@H]2O[C@H](…`
ZINC1903867177	0.808	436.4 Da LogP -0.20 TPSA 177.1	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cc(O[C@@H]2O[C@H](CO)[C…`
ZINC1903867182	0.808	436.4 Da LogP -0.20 TPSA 177.1	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cc(O[C@H]2O[C@H](CO)[C@…`
ZINC247759910	0.808	436.4 Da LogP -0.20 TPSA 177.1	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cc(O[C@H]2O[C@@H](CO)[C…`
ZINC31166407	0.808	436.4 Da LogP -0.20 TPSA 177.1	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cc(O[C@@H]2O[C@H](CO)[C…`
ZINC95919217	0.808	436.4 Da LogP -0.20 TPSA 177.1	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cc(O[C@H]2O[C@H](CO)[C@…`
ZINC31424996	0.807	461.4 Da LogP 1.03 TPSA 205.7	1 viol.	Alert	`[N-]=[N+]=Nc1ccc(CCC(=O)c2c(O)cc(O)cc2O[C@@H]2O…`
ZINC1848439284	0.792	420.4 Da LogP 0.09 TPSA 156.9	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cccc1O[C@@H]1O[C@H](CO)…`
ZINC1903865429	0.792	420.4 Da LogP 0.09 TPSA 156.9	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cccc1O[C@H]1O[C@H](CO)[…`
ZINC22055941	0.792	420.4 Da LogP 0.09 TPSA 156.9	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cccc1O[C@@H]1O[C@@H](CO…`
ZINC22055945	0.792	420.4 Da LogP 0.09 TPSA 156.9	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cccc1O[C@@H]1O[C@H](CO)…`
ZINC6569136	0.792	420.4 Da LogP 0.09 TPSA 156.9	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cccc1O[C@@H]1O[C@H](CO)…`
ZINC65739807	0.792	420.4 Da LogP 0.09 TPSA 156.9	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cccc1O[C@@H]1O[C@@H](CO…`
ZINC31164431	0.789	478.5 Da LogP 0.37 TPSA 183.2	2 viol.	✓ Clean	`CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2c…`
ZINC13514375	0.781	272.3 Da LogP 2.41 TPSA 98.0	✓ Ro5	✓ Clean	`O=C(C=Cc1ccc(O)cc1)c1c(O)cc(O)cc1O`
ZINC31456876	0.781	272.3 Da LogP 2.41 TPSA 98.0	✓ Ro5	✓ Clean	`O=C(/C=C\c1ccc(O)cc1)c1c(O)cc(O)cc1O`
ZINC4097193	0.781	272.3 Da LogP 2.41 TPSA 98.0	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O`
ZINC103256621	0.769	392.9 Da LogP 2.87 TPSA 79.2	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@H]3O[C@H](C)[C@@H](O)[C@H](O…`
ZINC208242340	0.768	464.9 Da LogP 2.00 TPSA 108.6	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3…`
ZINC59047505	0.768	464.9 Da LogP 2.00 TPSA 108.6	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3…`
ZINC888086750	0.768	464.9 Da LogP 2.00 TPSA 108.6	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3…`

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.