Protein profile

KP13_02955

Sodium/pantothenate symporter

Genome: KpKP13

Gene: panF AHE42413.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GY78

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Amino acids 483

Annotations 9

Features 57

PDB binders 0

Druggability 0.862

Overview

Basic information about this protein and its source genome.

Accession: KP13_02955
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: panF AHE42413.1
Status: annotated
Amino acids: 483
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:0036376 The directed movement of sodium ions from inside of a cell, across the plasma membrane and into the extracellular region. GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. GO:0015887 The process in which pantothenate is transported across a membrane. Pantothenate is the anion of pantothenic acid, the amide of beta-alanine and pantoic acid; it is a B complex vitamin that is a constituent of coenzyme A and is distributed ubiquitously in foods. GO:0015081 Enables the transfer of sodium ions (Na+) from one side of a membrane to the other. GO:0015233 Enables the directed movement of pantothenate across a membrane. Pantothenate is the anion of pantothenic acid, the amide of beta-alanine and pantoic acid; it is a B complex vitamin that is a constituent of coenzyme A and is distributed ubiquitously in foods.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 25.307
Human E-value: 4.81e-15
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 63.27
DEG E-value: 0.0
Localization: CytoplasmicMembrane
ColabFold pLDDT: 91.49

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 0.862

Structure A0A0H3GY78

Pocket Pocket 36

P2Rank 0.747

Structure A0A0H3GY78

Pocket Pocket 1

ColabFold model

FPocket 0.858 · Pocket 1

P2Rank 0.738 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 158 / 4744 genomes with a hit

Normalized 0.033

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

9 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:0036376 The directed movement of sodium ions from inside of a cell, across the plasma membrane and into the extracellular region.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0015887 The process in which pantothenate is transported across a membrane. Pantothenate is the anion of pantothenic acid, the amide of beta-alanine and pantoic acid; it is a B complex vitamin that is a constituent of coenzyme A and is distributed ubiquitously in foods.
GO:0015081 Enables the transfer of sodium ions (Na+) from one side of a membrane to the other.
GO:0015233 Enables the directed movement of pantothenate across a membrane. Pantothenate is the anion of pantothenic acid, the amide of beta-alanine and pantoic acid; it is a B complex vitamin that is a constituent of coenzyme A and is distributed ubiquitously in foods.
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.

57 records

Show feature table

Start	End	DB	Term	Name
319	341	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
95	121	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
36	432	Pfam	PF00474	Sodium:solute symporter family
36	432	InterPro	IPR001734	Sodium/solute symporter
37	59	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
414	434	ProSitePatterns	PS00457	Sodium:solute symporter family signature 2.
414	434	InterPro	IPR018212	Sodium/solute symporter, conserved site
45	63	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
156	178	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	5	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
4	470	NCBIfam	TIGR02119	sodium/pantothenate symporter
4	470	InterPro	IPR011849	Sodium/pantothenate symporter
268	290	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
145	155	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
191	213	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
273	298	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
75	94	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
448	466	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
6	24	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
122	141	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
392	416	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
369	386	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
233	255	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
443	447	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
2	446	ProSiteProfiles	PS50283	Sodium:solute symporter family profile.
2	446	InterPro	IPR001734	Sodium/solute symporter
179	189	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
214	232	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
64	74	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
391	413	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
155	180	ProSitePatterns	PS00456	Sodium:solute symporter family signature 1.
155	180	InterPro	IPR018212	Sodium/solute symporter, conserved site
31	481	FunFam	G3DSA:1.20.1730.10:FF:000003	Sodium/pantothenate symporter
254	272	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
299	317	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
3	478	PANTHER	PTHR48086	SODIUM/PROLINE SYMPORTER-RELATED
420	442	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
423	442	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
5	474	CDD	cd10327	SLC5sbd_PanF
5	474	InterPro	IPR011849	Sodium/pantothenate symporter
122	144	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
446	465	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
31	481	Gene3D	G3DSA:1.20.1730.10	Sodium/glucose cotransporter
31	481	InterPro	IPR038377	Sodium/glucose symporter superfamily
233	253	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
156	178	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
5	24	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
36	432	NCBIfam	TIGR00813	sodium/solute symporter
25	44	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
467	483	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
342	368	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
369	386	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
387	391	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
318	341	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
417	422	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
190	213	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
72	94	TMHMM	TMhelix	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_A0A0H3GY78	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_02955	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
36				0.862
6				0.518
2				0.299

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	13.48	0.688
2	9.24	0.495
3	4.18	0.17
4	2.34	0.06
5	1.9	0.038

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				0.858
11				0.391
18				0.377

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	11.68	0.621
2	5.37	0.254
3	5.25	0.245
4	4.43	0.187
5	1.47	0.02

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…`
CHEMBL1164052	P31639	9.52	461.0 Da LogP 2.16 TPSA 99.4	✓ Ro5	✓ Clean	`C#CCOCc1cc(Cl)c(Cc2ccc(CC)cc2)cc1[C@@H]1O[C@H](…`
CHEMBL565781	P31639	9.52	476.8 Da LogP 1.99 TPSA 108.6	✓ Ro5	✓ Clean	`OC[C@H]1O[C@]2(OCc3cc(Cl)c(Cc4ccc(OC(F)(F)F)cc4…`
CHEMBL3703868	P31639	9.51	455.0 Da LogP 3.18 TPSA 88.4	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](…`
CHEMBL5288495	P31639	9.46	412.9 Da LogP 3.28 TPSA 69.9	✓ Ro5	✓ Clean	`CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)C(F)(F)[C@H](O)[…`
CHEMBL3703908	P31639	9.44	448.9 Da LogP 2.05 TPSA 108.6	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](c2cc(Cc3ccc(C4CC4)cc3)c(Cl)c3c2…`
CHEMBL3703920	P31639	9.44	432.9 Da LogP 2.02 TPSA 99.4	✓ Ro5	✓ Clean	`C=Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](…`
CHEMBL3703912	P31639	9.40	436.9 Da LogP 1.74 TPSA 108.6	✓ Ro5	✓ Clean	`CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…`
CHEMBL3703785	P31639	9.36	479.4 Da LogP 2.05 TPSA 99.4	✓ Ro5	✓ Clean	`COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…`
CHEMBL3703855	P31639	9.34	454.9 Da LogP 2.25 TPSA 108.6	✓ Ro5	✓ Clean	`CS[C@H]1O[C@@H](c2cc(Cc3ccc4c(c3)OCCO4)c(Cl)cc2…`
CHEMBL3703921	P31639	9.34	446.9 Da LogP 2.26 TPSA 99.4	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](c2cc(Cc3ccc(C4CC4)cc3)c(Cl)c3c2…`
CHEMBL4114400	P31639	9.33	469.0 Da LogP 2.95 TPSA 108.6	✓ Ro5	✓ Clean	`COc1ccc(Cc2cc([C@@H]3O[C@H](SO)[C@@H](O)[C@H](O…`
CHEMBL3703870	P31639	9.32	448.0 Da LogP 2.00 TPSA 93.4	✓ Ro5	Alert	`CN(C)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H…`
CHEMBL4111780	P31639	9.31	469.0 Da LogP 2.90 TPSA 97.6	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](…`
CHEMBL4112174	P31639	9.31	447.0 Da LogP 2.89 TPSA 90.2	✓ Ro5	✓ Clean	`CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…`
CHEMBL429910	P31639	9.31	408.9 Da LogP 1.84 TPSA 99.4	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](…`
CHEMBL3703864	P31639	9.30	467.0 Da LogP 3.35 TPSA 88.4	✓ Ro5	✓ Clean	`C=CCOc1cc(Cl)c(Cc2ccc(OC)cc2)cc1[C@@H]1O[C@H](S…`
CHEMBL4113334	P31639	9.30	451.0 Da LogP 3.27 TPSA 79.2	✓ Ro5	✓ Clean	`COc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](O…`
CHEMBL4297625	P31639	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]…`
CHEMBL3654936	P31639	9.26	467.0 Da LogP 2.49 TPSA 99.4	✓ Ro5	✓ Clean	`COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…`
CHEMBL3703792	P31639	9.26	448.9 Da LogP 2.33 TPSA 99.4	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](…`
CHEMBL3703867	P31639	9.26	469.0 Da LogP 2.55 TPSA 97.6	✓ Ro5	✓ Clean	`COc1cc([C@@H]2O[C@H](SC)[C@@H](O)[C@H](O)[C@H]2…`
CHEMBL3703929	P31639	9.24	446.9 Da LogP 2.41 TPSA 99.4	✓ Ro5	✓ Clean	`C=C(C)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@…`
CHEMBL4114272	P31639	9.23	426.6 Da LogP 2.54 TPSA 90.2	✓ Ro5	✓ Clean	`CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…`
CHEMBL4108764	P31639	9.22	448.9 Da LogP 2.33 TPSA 99.4	✓ Ro5	✓ Clean	`COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…`
CHEMBL3703788	P31639	9.21	477.4 Da LogP 2.61 TPSA 90.2	✓ Ro5	✓ Clean	`CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…`
CHEMBL3703861	P31639	9.21	462.9 Da LogP 1.71 TPSA 108.6	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](c2cc(Cc3ccc4c(c3)OCCO4)c(Cl)c3c…`
CHEMBL4114842	P31639	9.21	463.0 Da LogP 2.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](…`
CHEMBL3654932	P31639	9.20	432.9 Da LogP 2.50 TPSA 90.2	✓ Ro5	✓ Clean	`CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…`
CHEMBL3703848	P31639	9.20	438.9 Da LogP 2.55 TPSA 88.4	✓ Ro5	✓ Clean	`CS[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)OCCO4)c2…`
CHEMBL3703852	P31639	9.20	469.0 Da LogP 2.55 TPSA 97.6	✓ Ro5	✓ Clean	`COc1cc(Cl)c(Cc2ccc3c(c2)OCCO3)cc1[C@@H]1O[C@H](…`
CHEMBL4126863	P31639	9.20	408.9 Da LogP 1.71 TPSA 110.4	✓ Ro5	✓ Clean	`CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…`
CHEMBL3703913	P31639	9.19	462.9 Da LogP 2.09 TPSA 108.6	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](c2cc(Cc3ccc(C4CC4)cc3)c(Cl)c3c2…`
CHEMBL3125150	P31639	9.17	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…`
CHEMBL3703789	P31639	9.17	434.9 Da LogP 1.94 TPSA 99.4	✓ Ro5	✓ Clean	`COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…`
CHEMBL3703872	P31639	9.17	445.0 Da LogP 2.81 TPSA 90.2	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](c2cc(Cc3ccc(C4CC4)cc3)c(Cl)c3c2…`
CHEMBL3891805	P31639	9.17	392.9 Da LogP 2.87 TPSA 79.2	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc(C3OC(C)C(O)C(O)C3O)ccc2Cl)cc1`
CHEMBL4110395	P31639	9.17	463.0 Da LogP 2.97 TPSA 90.2	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](c2cc(Cc3ccc(C4CC4)cc3)c(Cl)c3c2…`
CHEMBL3703898	P31639	9.16	481.0 Da LogP 3.50 TPSA 88.4	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](…`
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)…`
CHEMBL3703800	P31639	9.15	434.9 Da LogP 1.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…`
CHEMBL3703885	P31639	9.15	448.9 Da LogP 2.33 TPSA 99.4	✓ Ro5	✓ Clean	`CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…`
CHEMBL4112401	P31639	9.15	483.0 Da LogP 2.94 TPSA 97.6	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](…`
CHEMBL1642509	P31639	9.14	437.9 Da LogP 2.16 TPSA 116.2	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c…`
CHEMBL3654931	P31639	9.14	450.5 Da LogP 2.23 TPSA 99.4	✓ Ro5	✓ Clean	`COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…`
CHEMBL3654933	P31639	9.14	448.5 Da LogP 2.78 TPSA 90.2	✓ Ro5	✓ Clean	`CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…`
CHEMBL3703879	P31639	9.14	434.9 Da LogP 2.81 TPSA 88.4	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@H]3O[C@H](C)[C@@H](O)[C@H](O…`
CHEMBL3703903	P31639	9.14	448.9 Da LogP 2.50 TPSA 99.4	✓ Ro5	✓ Clean	`CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…`
CHEMBL3703787	P31639	9.13	493.4 Da LogP 2.44 TPSA 99.4	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](…`
CHEMBL3703871	P31639	9.13	430.9 Da LogP 2.58 TPSA 90.2	✓ Ro5	✓ Clean	`C=Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](…`
CHEMBL3703803	P31639	9.12	448.9 Da LogP 2.33 TPSA 99.4	✓ Ro5	✓ Clean	`CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…`
CHEMBL1672796	P31639	9.11	454.0 Da LogP 2.63 TPSA 103.0	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccsc4)s3)c…`
CHEMBL1819199	P31639	9.11	495.0 Da LogP 3.75 TPSA 88.4	✓ Ro5	✓ Clean	`CSc1ccc(Cc2cc3c(cc2Cl)OCCCCCOC[C@H]2O[C@@H]3[C@…`
CHEMBL3703865	P31639	9.11	455.0 Da LogP 3.18 TPSA 88.4	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](…`
CHEMBL1784412	P31639	9.10	453.9 Da LogP 1.87 TPSA 136.4	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](c2cc(Cc3ncc(-c4ccco4)s3)c(Cl)cc…`
CHEMBL2414623	P31639	9.10	447.9 Da LogP 2.57 TPSA 103.0	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4cccnc4)s3)…`
CHEMBL3125314	P31639	9.10	399.9 Da LogP 1.45 TPSA 99.4	✓ Ro5	✓ Clean	`[2H]C([2H])([2H])Oc1ccc(C([2H])([2H])c2cc([C@@H…`
CHEMBL3703791	P31639	9.10	414.5 Da LogP 1.60 TPSA 99.4	✓ Ro5	✓ Clean	`COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…`
CHEMBL3703836	P31639	9.10	420.8 Da LogP 1.69 TPSA 108.6	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)OC=CO4)c…`
CHEMBL3703930	P31639	9.10	448.9 Da LogP 2.50 TPSA 99.4	✓ Ro5	✓ Clean	`CC(C)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H…`
CHEMBL4107453	P31639	9.10	454.9 Da LogP 1.90 TPSA 108.6	✓ Ro5	✓ Clean	`CSc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…`
CHEMBL565377	P31639	9.10	424.9 Da LogP 1.54 TPSA 99.4	✓ Ro5	✓ Clean	`Cc1cccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](CO)[C@@H](…`
CHEMBL3703892	P31639	9.09	418.9 Da LogP 2.24 TPSA 90.2	✓ Ro5	✓ Clean	`Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)…`
CHEMBL4128909	P31639	9.09	394.9 Da LogP 1.46 TPSA 110.4	✓ Ro5	✓ Clean	`Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)…`
CHEMBL3703802	P31639	9.08	450.9 Da LogP 1.78 TPSA 108.6	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](…`
CHEMBL3703889	P31639	9.08	448.9 Da LogP 2.33 TPSA 99.4	✓ Ro5	✓ Clean	`CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…`
CHEMBL3640027	P31639	9.07	442.5 Da LogP 1.36 TPSA 108.6	✓ Ro5	✓ Clean	`Cc1c(Cc2ccc3c(c2)OCCO3)cc([C@@H]2O[C@H](CO)[C@@…`
CHEMBL3703798	P31639	9.07	448.9 Da LogP 2.33 TPSA 99.4	✓ Ro5	✓ Clean	`CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…`
CHEMBL3703875	P31639	9.07	461.0 Da LogP 2.65 TPSA 99.4	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](c2cc(Cc3ccc(C4CC4)cc3)c(Cl)c3c2…`
CHEMBL4110562	P31639	9.07	469.0 Da LogP 1.94 TPSA 108.6	✓ Ro5	✓ Clean	`CSc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…`
CHEMBL4114016	P31639	9.07	428.5 Da LogP 1.99 TPSA 99.4	✓ Ro5	✓ Clean	`COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…`
CHEMBL4114498	P31639	9.07	491.4 Da LogP 3.00 TPSA 90.2	✓ Ro5	✓ Clean	`CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…`
CHEMBL1770248	P31639	9.06	436.9 Da LogP 1.36 TPSA 108.6	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@…`
CHEMBL3654920	P31639	9.06	464.9 Da LogP 2.34 TPSA 108.6	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](…`
CHEMBL3703793	P31639	9.06	434.9 Da LogP 1.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…`
CHEMBL3703809	P31639	9.06	420.9 Da LogP 2.66 TPSA 90.2	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4sccc4c3)c2)[C…`
CHEMBL3703905	P31639	9.06	461.0 Da LogP 2.65 TPSA 99.4	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](c2cc(Cc3ccc(C4CC4)cc3)c(Cl)c3c2…`
CHEMBL3703909	P31639	9.06	450.9 Da LogP 2.30 TPSA 108.6	✓ Ro5	✓ Clean	`CC(C)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H…`
CHEMBL4111439	P31639	9.06	451.0 Da LogP 2.66 TPSA 90.2	✓ Ro5	✓ Clean	`CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…`
CHEMBL4113882	P31639	9.06	507.4 Da LogP 2.83 TPSA 99.4	1 viol.	✓ Clean	`CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](…`
CHEMBL1163912	P31639	9.05	467.0 Da LogP 2.03 TPSA 108.6	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](…`
CHEMBL1165446	P31639	9.05	436.9 Da LogP 2.15 TPSA 99.4	✓ Ro5	✓ Clean	`CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…`
CHEMBL1770246	P31639	9.05	422.9 Da LogP 0.97 TPSA 108.6	✓ Ro5	✓ Clean	`COc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H…`
CHEMBL1819096	P31639	9.05	493.0 Da LogP 3.43 TPSA 97.6	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc3c(cc2Cl)OCCCCCOC[C@H]2O[C@@H]3[C…`
CHEMBL3654911	P31639	9.05	448.9 Da LogP 2.50 TPSA 99.4	✓ Ro5	✓ Clean	`CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…`
CHEMBL3654935	P31639	9.05	453.0 Da LogP 2.10 TPSA 99.4	✓ Ro5	✓ Clean	`COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…`
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-…`
CHEMBL3703887	P31639	9.05	463.0 Da LogP 2.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](…`
CHEMBL4072070	P31639	9.05	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…`
CHEMBL3703860	P31639	9.04	450.9 Da LogP 1.78 TPSA 108.6	✓ Ro5	✓ Clean	`CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…`
CHEMBL3703926	P31639	9.04	470.9 Da LogP 2.49 TPSA 99.4	✓ Ro5	✓ Clean	`CC(F)(F)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[…`
CHEMBL1784288	P31639	9.03	510.0 Da LogP 3.20 TPSA 112.3	1 viol.	✓ Clean	`C=CCOc1cc(Cl)c(Cc2ncc(-c3ccsc3)s2)cc1[C@@H]1O[C…`
CHEMBL3703917	P31639	9.02	448.9 Da LogP 1.58 TPSA 116.5	✓ Ro5	✓ Clean	`CC(=O)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@…`
CHEMBL1819095	P31639	9.01	477.0 Da LogP 2.82 TPSA 97.6	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc3c(cc2Cl)OC/C=C\COC[C@H]2O[C@@H]3…`
CHEMBL3703797	P31639	9.01	450.9 Da LogP 1.78 TPSA 108.6	✓ Ro5	✓ Clean	`COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…`
CHEMBL3703897	P31639	9.01	465.0 Da LogP 3.04 TPSA 90.2	✓ Ro5	✓ Clean	`CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…`
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…`
CHEMBL4070727	P31639	9.00	472.9 Da LogP 2.56 TPSA 97.6	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@]34OC[C@](OC(F)F)(O3)[C@@H](O…`
CHEMBL4228716	P31639	9.00	400.5 Da LogP 1.21 TPSA 99.4	✓ Ro5	✓ Clean	`COc1cc(C)c(Cc2ccc3c(c2)CC3)cc1[C@@H]1O[C@H](CO)…`

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
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]…`
ZINC204926170	1.000	436.9 Da LogP 1.36 TPSA 108.6	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@]34OC[C@@](CO)(O3)[C@@H](O)[C…`
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](…`
ZINC255987057	1.000	436.9 Da LogP 1.36 TPSA 108.6	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@]34OC[C@@](CO)(O3)[C@H](O)[C…`
ZINC255987058	1.000	436.9 Da LogP 1.36 TPSA 108.6	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@]34OC[C@@](CO)(O3)[C@H](O)[C…`
ZINC255987059	1.000	436.9 Da LogP 1.36 TPSA 108.6	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@]34OC[C@@](CO)(O3)[C@H](O)[C…`
ZINC255987060	1.000	436.9 Da LogP 1.36 TPSA 108.6	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@]34OC[C@@](CO)(O3)[C@H](O)[C…`
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](…`
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]…`
ZINC68197809	1.000	436.9 Da LogP 1.36 TPSA 108.6	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@…`
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)…`
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…`
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…`
ZINC299754559	0.769	424.9 Da LogP 3.17 TPSA 79.2	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@@H]…`
ZINC301054942	0.769	424.9 Da LogP 3.17 TPSA 79.2	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@H](O)[C@@H](…`
ZINC301054943	0.769	424.9 Da LogP 3.17 TPSA 79.2	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@H](O)[C@H](O…`
ZINC301054944	0.769	424.9 Da LogP 3.17 TPSA 79.2	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@H](O)[C@H](O…`
ZINC584566808	0.769	424.9 Da LogP 3.17 TPSA 79.2	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@H]3O[C@@H](SC)[C@@H](O)[C@H]…`
ZINC1529051591	0.768	410.9 Da LogP 2.82 TPSA 79.2	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@H]3O[C@@H](CO)[C@H](F)[C@@H](…`
ZINC205922547	0.768	410.9 Da LogP 2.82 TPSA 79.2	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](F)[C@H](…`
ZINC169698793	0.758	454.9 Da LogP 1.50 TPSA 108.6	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@]34OC[C@@](CO)(O3)[C@@H](O)[…`
ZINC605699410	0.750	422.9 Da LogP 1.48 TPSA 116.5	✓ Ro5	✓ Clean	`CCOc1ccc(C(=O)c2cc([C@@H]3O[C@H](CO)[C@@H](O)[C…`
ZINC115090941	0.746	450.9 Da LogP 2.23 TPSA 97.6	✓ Ro5	✓ Clean	`CO[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@@H]4CCOC4…`
ZINC115090944	0.746	450.9 Da LogP 2.23 TPSA 97.6	✓ Ro5	✓ Clean	`CO[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)…`
ZINC618073233	0.746	450.9 Da LogP 2.23 TPSA 97.6	✓ Ro5	✓ Clean	`CO[C@H]1O[C@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)c…`
ZINC618073234	0.746	450.9 Da LogP 2.23 TPSA 97.6	✓ Ro5	✓ Clean	`CO[C@H]1O[C@H](c2ccc(Cl)c(Cc3ccc(O[C@@H]4CCOC4)…`
ZINC301054945	0.727	424.9 Da LogP 3.17 TPSA 79.2	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@H](O)[C@@H](…`
ZINC95641922	0.727	424.9 Da LogP 3.17 TPSA 79.2	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](…`
ZINC605699346	0.725	374.4 Da LogP 1.19 TPSA 99.4	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H…`
ZINC3884773	0.717	336.3 Da LogP 2.40 TPSA 126.6	✓ Ro5	✓ Clean	`Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)O`
ZINC1848435195	0.709	408.9 Da LogP 1.84 TPSA 99.4	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@H]3O[C@H]([C@H](O)CO)[C@H](O)…`
ZINC96286176	0.709	408.9 Da LogP 1.84 TPSA 99.4	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@H]3O[C@H]([C@H](O)CO)[C@H](O…`
ZINC2054651219	0.706	256.3 Da LogP 2.70 TPSA 77.8	✓ Ro5	✓ Clean	`O=C(C=Cc1ccccc1)c1c(O)cc(O)cc1O`
ZINC4175443	0.706	256.3 Da LogP 2.70 TPSA 77.8	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccccc1)c1c(O)cc(O)cc1O`
ZINC7363398	0.704	335.3 Da LogP 1.80 TPSA 132.4	✓ Ro5	✓ Clean	`Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(N)=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.