Protein profile

KP13_03923

Sodium/proline symporter

Genome: KpKP13

Gene: putP AHE45331.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GQY7

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Amino acids 496

Annotations 9

Features 56

PDB binders 0

Druggability 0.847

Overview

Basic information about this protein and its source genome.

Accession: KP13_03923
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: putP AHE45331.1
Status: annotated
Amino acids: 496
Structure source: AlphaFold + ColabFold

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. 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:0005298 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: proline(out) + Na+(out) = proline(in) + Na+(in). GO:0031402 Binding to a sodium ion (Na+). 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.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 24.455
Human E-value: 4e-09
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 47.009
DEG E-value: 1.37e-141
Localization: CytoplasmicMembrane
ColabFold pLDDT: 94.44

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 0.847

Structure A0A0H3GQY7

Pocket Pocket 1

P2Rank 0.319

Structure A0A0H3GQY7

Pocket Pocket 1

ColabFold model

FPocket 0.863 · Pocket 1

P2Rank 0.209 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 311 / 4744 genomes with a hit

Normalized 0.066

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

9 GO

Gene Ontology (GO)

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.
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:0005298 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: proline(out) + Na+(out) = proline(in) + Na+(in).
GO:0031402 Binding to a sodium ion (Na+).
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:0015824 The directed movement of proline, pyrrolidine-2-carboxylic acid, into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore.
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:0015193 Enables the transfer of L-proline from one side of a membrane to the other. L-proline is pyrrolidine-2-carboxylic acid.

Sequence Features

Domain/signature hits from InterPro and related databases.

56 records

Show feature table

Start	End	DB	Term	Name
56	60	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
208	226	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
29	431	NCBIfam	TIGR00813	sodium/solute symporter
29	431	InterPro	IPR001734	Sodium/solute symporter
251	270	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
187	207	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
151	176	ProSitePatterns	PS00456	Sodium:solute symporter family signature 1.
151	176	InterPro	IPR018212	Sodium/solute symporter, conserved site
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.
61	82	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
16	490	Gene3D	G3DSA:1.20.1730.10	Sodium/glucose cotransporter
16	490	InterPro	IPR038377	Sodium/glucose symporter superfamily
271	290	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
60	82	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	445	ProSiteProfiles	PS50283	Sodium:solute symporter family profile.
1	445	InterPro	IPR001734	Sodium/solute symporter
307	329	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
423	443	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
227	250	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
449	466	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
16	488	FunFam	G3DSA:1.20.1730.10:FF:000002	Sodium/proline symporter
147	157	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
185	207	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	484	NCBIfam	TIGR02121	sodium/proline symporter PutP
1	484	InterPro	IPR011851	Sodium/proline symporter
365	385	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
158	180	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
2	483	PANTHER	PTHR48086	SODIUM/PROLINE SYMPORTER-RELATED
227	249	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
422	444	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
2	20	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
29	431	Pfam	PF00474	Sodium:solute symporter family
24	34	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
121	146	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
181	186	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
413	433	ProSitePatterns	PS00457	Sodium:solute symporter family signature 2.
413	433	InterPro	IPR018212	Sodium/solute symporter, conserved site
386	396	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
83	120	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
35	55	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
119	141	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
291	318	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
467	496	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
366	385	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
397	416	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
395	417	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
270	292	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
345	364	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
319	344	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
6	23	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
444	448	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
449	466	TMHMM	TMhelix	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.
2	466	CDD	cd11475	SLC5sbd_PutP
2	466	InterPro	IPR011851	Sodium/proline symporter

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_A0A0H3GQY7	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_03923	ColabFold	—	—	full sequence	—	Loaded

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
1				0.847
6				0.398
3				0.213

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	4.03	0.161
2	3.54	0.13
3	2.61	0.075
4	1.79	0.033
5	1.69	0.029

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				0.863

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	2.83	0.088
2	2.76	0.084
3	2.44	0.066
4	2.37	0.062
5	2.24	0.055

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
CHEMBL2333516	Q63008	10.19	370.4 Da LogP 3.34 TPSA 72.2	✓ Ro5	✓ Clean	`COc1cccc(COC(=O)C2=C(C)N(C)C(=O)N(C)C2c2ccco2)c1`
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…`
CHEMBL3943543	Q63008	9.39	293.3 Da LogP 3.56 TPSA 43.5	✓ Ro5	✓ Clean	`c1cc2c(c(C3OCCc4c3[nH]c3ccccc43)c1)OCO2`
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]…`
CHEMBL2333514	Q63008	9.24	342.4 Da LogP 2.66 TPSA 89.8	✓ Ro5	✓ Clean	`COc1cccc(COC(=O)C2=C(C)NC(=O)NC2c2ccco2)c1`
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…`
CHEMBL2333509	Q63008	9.15	384.4 Da LogP 3.06 TPSA 81.5	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@@H](c2ccco2)N(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)…`
CHEMBL2333504	Q63008	9.07	384.4 Da LogP 3.06 TPSA 81.5	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccco2)N(C)C(=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-…`
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…`
CHEMBL3979088	Q63008	8.96	264.3 Da LogP 3.41 TPSA 51.0	✓ Ro5	✓ Clean	`Nc1cccc(C2OCCc3c2[nH]c2ccccc32)c1`
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(…`
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…`
CHEMBL3891511	Q923I7	8.85	458.8 Da LogP 1.24 TPSA 108.6	✓ Ro5	✓ Clean	`COc1ccc(Cc2cc([C@@]34OC[C@@](CO)(O3)[C@@H](O)[C…`
CHEMBL3689511	Q923I7	8.83	434.9 Da LogP 0.89 TPSA 108.6	✓ Ro5	✓ Clean	`OC[C@]12COC(c3ccc(Cl)c(Cc4ccc5c(c4)CCO5)c3)(O1)…`
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…`
CHEMBL2333513	Q63008	8.80	370.4 Da LogP 3.34 TPSA 72.2	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)N(C)C(=O)N(C)C2c2ccco2)cc1`
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…`
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…`
CHEMBL2333511	Q63008	8.49	342.4 Da LogP 2.66 TPSA 89.8	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccco2)cc1`
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-…`

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
ZINC1189650	1.000	386.8 Da LogP 3.72 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2cccc(Cl)c…`
ZINC1189652	1.000	386.8 Da LogP 3.72 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@H]2c2cccc(Cl)c2…`
ZINC169698793	1.000	454.9 Da LogP 1.50 TPSA 108.6	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@]34OC[C@@](CO)(O3)[C@@H](O)[…`
ZINC19301129	1.000	293.3 Da LogP 3.31 TPSA 71.0	✓ Ro5	Alert	`O=[N+]([O-])c1cccc([C@@H]2NCCc3c2[nH]c2ccccc32)…`
ZINC19301130	1.000	293.3 Da LogP 3.31 TPSA 71.0	✓ Ro5	Alert	`O=[N+]([O-])c1cccc([C@H]2NCCc3c2[nH]c2ccccc32)c1`
ZINC22018215	1.000	327.2 Da LogP 4.17 TPSA 27.8	✓ Ro5	Alert	`Brc1cccc([C@@H]2NCCc3c2[nH]c2ccccc32)c1`
ZINC22018219	1.000	327.2 Da LogP 4.17 TPSA 27.8	✓ Ro5	Alert	`Brc1cccc([C@H]2NCCc3c2[nH]c2ccccc32)c1`
ZINC4424140	1.000	458.5 Da LogP 1.44 TPSA 149.8	✓ Ro5	✓ Clean	`Cc1cc(O)c(C(=O)CCc2ccc3occc3c2)c(O[C@@H]2O[C@H]…`
ZINC68267876	1.000	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]…`
ZINC706414	1.000	370.4 Da LogP 3.21 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccccc2F)c…`
ZINC706415	1.000	370.4 Da LogP 3.21 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@H]2c2ccccc2F)cc1`
ZINC716226	1.000	352.4 Da LogP 3.07 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccccc2)cc1`
ZINC716227	1.000	352.4 Da LogP 3.07 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@H]2c2ccccc2)cc1`
ZINC844460	1.000	366.4 Da LogP 2.79 TPSA 85.9	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@@H](c2ccccc2)NC…`
ZINC844461	1.000	366.4 Da LogP 2.79 TPSA 85.9	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@H](c2ccccc2)NC(…`
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…`
ZINC13118373	0.967	414.5 Da LogP 1.86 TPSA 58.9	✓ Ro5	✓ Clean	`C[N+]1(C)CCO[C@@](O)(c2ccc(-c3ccc([C@]4(O)C[N+]…`
ZINC1606984	0.967	414.5 Da LogP 1.86 TPSA 58.9	✓ Ro5	✓ Clean	`C[N+]1(C)CCO[C@@](O)(c2ccc(-c3ccc([C@@]4(O)C[N+…`
ZINC1606987	0.967	414.5 Da LogP 1.86 TPSA 58.9	✓ Ro5	✓ Clean	`C[N+]1(C)CCO[C@](O)(c2ccc(-c3ccc([C@]4(O)C[N+](…`
ZINC4263239	0.917	368.5 Da LogP 3.23 TPSA 59.6	✓ Ro5	✓ Clean	`COc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)OCc2ccccc2)cc1`
ZINC4263240	0.917	368.5 Da LogP 3.23 TPSA 59.6	✓ Ro5	✓ Clean	`COc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)OCc2ccccc2)cc1`
ZINC820532	0.915	352.4 Da LogP 3.07 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)cc1`
ZINC820533	0.915	352.4 Da LogP 3.07 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)cc1`
ZINC715173	0.891	382.4 Da LogP 3.08 TPSA 85.9	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(OC)cc…`
ZINC715174	0.891	382.4 Da LogP 3.08 TPSA 85.9	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(OC)cc2…`
ZINC1189310	0.882	352.4 Da LogP 3.07 TPSA 76.7	✓ Ro5	✓ Clean	`COc1cccc([C@H]2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)c1`
ZINC1189313	0.882	352.4 Da LogP 3.07 TPSA 76.7	✓ Ro5	✓ Clean	`COc1cccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)c1`
ZINC4113717	0.849	382.4 Da LogP 2.49 TPSA 106.1	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@@H](c2ccc(O)cc2…`
ZINC844451	0.849	382.4 Da LogP 2.49 TPSA 106.1	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@H](c2ccc(O)cc2)…`
ZINC1189155	0.837	366.4 Da LogP 3.37 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(C)cc2)…`
ZINC1189159	0.837	366.4 Da LogP 3.37 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(C)cc2…`
ZINC1190439	0.837	366.4 Da LogP 3.37 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCc2ccc(C)cc2…`
ZINC1190442	0.837	366.4 Da LogP 3.37 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OCc2ccc(C)cc2)…`
ZINC715188	0.837	368.4 Da LogP 2.77 TPSA 96.9	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(O)cc2…`
ZINC715189	0.837	368.4 Da LogP 2.77 TPSA 96.9	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(O)cc2)…`
ZINC666415	0.833	400.8 Da LogP 3.44 TPSA 85.9	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@@H](c2ccc(Cl)cc…`
ZINC666419	0.833	400.8 Da LogP 3.44 TPSA 85.9	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@H](c2ccc(Cl)cc2…`
ZINC812918	0.833	384.4 Da LogP 2.93 TPSA 85.9	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@@H](c2ccc(F)cc2…`
ZINC812919	0.833	384.4 Da LogP 2.93 TPSA 85.9	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@H](c2ccc(F)cc2)…`
ZINC844564	0.833	370.8 Da LogP 4.02 TPSA 67.4	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc(C)cc2)[C@H](c2cccc(Cl)c2)NC(…`
ZINC844565	0.833	370.8 Da LogP 4.02 TPSA 67.4	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc(C)cc2)[C@@H](c2cccc(Cl)c2)NC…`
ZINC1044183	0.830	350.4 Da LogP 3.74 TPSA 49.9	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2)N(C)C(=O)…`
ZINC1044184	0.830	350.4 Da LogP 3.74 TPSA 49.9	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2)N(C)C(=O)N…`
ZINC3844159	0.830	338.4 Da LogP 3.22 TPSA 50.4	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2)NC(=S)N1`
ZINC3844160	0.830	338.4 Da LogP 3.22 TPSA 50.4	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2)NC(=S)N1`
ZINC87156	0.830	336.4 Da LogP 3.40 TPSA 58.6	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2)NC(=O)N1C`
ZINC87159	0.830	336.4 Da LogP 3.40 TPSA 58.6	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2)NC(=O)N1C`
ZINC861175	0.828	458.5 Da LogP 4.58 TPSA 95.1	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@@H](c2cccc(Oc3c…`
ZINC861176	0.828	458.5 Da LogP 4.58 TPSA 95.1	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@H](c2cccc(Oc3cc…`
ZINC109961	0.826	322.4 Da LogP 3.06 TPSA 67.4	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2)NC(=O)N1`

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.