Protein profile

KP13_02071

Proline-specific permease proY

Genome: KpKP13

Gene: AHE46074.1 proY Structure source: AlphaFold + ColabFold UniProt A0A0H3GSK4

Export view

Amino acids 457

Annotations 4

Features 45

PDB binders 6

Druggability 0.614

Overview

Basic information about this protein and its source genome.

Accession: KP13_02071
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE46074.1 proY
Status: annotated
Amino acids: 457
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:0006865 The directed movement of amino acids, organic acids containing one or more amino substituents, into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore. 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.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 26.271
Human E-value: 5.48e-16
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 52.164
DEG E-value: 1.5100000000000002e-163
Localization: CytoplasmicMembrane
ColabFold pLDDT: 87.16

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 0.614

Structure A0A0H3GSK4

Pocket Pocket 30

P2Rank 0.593

Structure A0A0H3GSK4

Pocket Pocket 1

ColabFold model

FPocket 0.76 · Pocket 2

P2Rank 0.54 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 169 / 4744 genomes with a hit

Normalized 0.036

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 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:0006865 The directed movement of amino acids, organic acids containing one or more amino substituents, into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore.
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.

Sequence Features

Domain/signature hits from InterPro and related databases.

45 records

Show feature table

Start	End	DB	Term	Name
278	298	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
154	176	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	456	PIRSF	PIRSF006060	AA_transporter
399	421	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
40	70	ProSitePatterns	PS00218	Amino acid permeases signature.
40	70	InterPro	IPR004840	Amino acid permease, conserved site
378	397	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
219	238	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
356	378	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
259	277	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
351	355	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
124	142	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
143	153	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
196	218	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
154	176	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
276	298	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
119	123	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
95	118	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
6	455	FunFam	G3DSA:1.20.1740.10:FF:000001	Amino acid permease
239	258	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
239	261	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
15	451	Pfam	PF00324	Amino acid permease
15	451	InterPro	IPR004841	Amino acid permease/ SLC12A domain
356	377	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
330	350	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
299	329	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
422	426	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
427	445	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
60	94	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
16	34	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
177	195	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.
1	15	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
329	351	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
398	421	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
16	34	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
83	105	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
40	59	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
5	456	Gene3D	G3DSA:1.20.1740.10	Amino acid/polyamine transporter I
196	218	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
426	445	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
44	63	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
3	453	PANTHER	PTHR43495	GABA PERMEASE
35	39	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
446	457	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.

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...

Legend High Medium Low

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_A0A0H3GSK4	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_02071	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
30				0.614
4				0.35
8				0.012
31				0.0

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	13.15	0.593
2	9.11	0.418
3	6.22	0.258
4	5.99	0.244
5	3.45	0.099

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
2				0.76
21				0.347
10				0.244

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	7.47	0.393
2	5.84	0.285
3	4.11	0.166
4	2.98	0.097
5	2.74	0.083

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.

93 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
AG2	5J4N	P60061	130.2 Da LogP -0.79 TPSA 87.9	✓ Ro5	✓ Clean	`C(CCNC(=N)N)CN`
BNG	7O82	P60061	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO…`
CLR	5OQT	Q5L1G5	386.7 Da LogP 7.39 TPSA 20.2	1 viol.	✓ Clean	`CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3…`
D10	7O82	P60061	142.3 Da LogP 4.15 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCCCC`
HEX	7O82	P60061	86.2 Da LogP 2.59 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCC`
OLC	5OQT	Q5L1G5	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](CO)O`

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

No ChEMBL bioactivity data found for this exact protein.

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

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL3629669	Q9UPY5	8.40	793.4 Da LogP 5.56 TPSA 109.7	3 viol.	✓ Clean	`COc1ccc(CN2CCN(CC(=O)c3ccc(OC(C)C)c(-n4c(CN5CCN…`
CHEMBL3629579	Q9UPY5	8.00	674.2 Da LogP 4.06 TPSA 106.4	1 viol.	✓ Clean	`CC(C)Oc1ccc(C(=O)CN2CCOCC2)cc1-n1c(CN2CCN(C(=O)…`
CHEMBL3629668	Q9UPY5	8.00	713.3 Da LogP 4.54 TPSA 100.5	1 viol.	✓ Clean	`C=CCN1CCN(CC(=O)c2ccc(OC(C)C)c(-n3c(CN4CCN(C(=O…`
CHEMBL5571379	Q9UPY5	8.00	674.2 Da LogP 4.06 TPSA 106.4	1 viol.	✓ Clean	`CC(C)Oc1cc(C(=O)CN2CCOCC2)ccc1-n1c(CN2CCN(C(=O)…`
CHEMBL3629578	Q9UPY5	7.70	643.1 Da LogP 5.29 TPSA 94.0	2 viol.	✓ Clean	`CC(C)Oc1ccc(C(=O)C(F)(F)F)cc1-n1c(CN2CCN(C(=O)C…`
CHEMBL3629576	Q9UPY5	7.52	589.1 Da LogP 4.75 TPSA 94.0	1 viol.	✓ Clean	`CC(=O)c1ccc(OC(C)C)c(-n2c(CN3CCN(C(=O)COc4ccc(C…`
CHEMBL3629671	Q9UPY5	7.52	655.2 Da LogP 4.63 TPSA 111.8	1 viol.	✓ Clean	`CC(C)Oc1ccc(C(=O)Cn2ccnc2)cc1-n1c(CN2CCN(C(=O)C…`
CHEMBL5564194	Q9UPY5	7.52	655.2 Da LogP 4.63 TPSA 111.8	1 viol.	✓ Clean	`CC(C)Oc1cc(C(=O)Cn2ccnc2)ccc1-n1c(CN2CCN(C(=O)C…`
CHEMBL3629577	Q9UPY5	7.40	607.1 Da LogP 4.70 TPSA 94.0	1 viol.	✓ Clean	`CC(C)Oc1ccc(C(=O)CF)cc1-n1c(CN2CCN(C(=O)COc3ccc…`
CHEMBL3629575	Q9UPY5	7.22	575.1 Da LogP 4.36 TPSA 94.0	1 viol.	✓ Clean	`CC(C)Oc1ccc(C=O)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)…`
CHEMBL3629670	Q9UPY5	7.00	673.2 Da LogP 3.64 TPSA 109.2	1 viol.	✓ Clean	`CC(C)Oc1ccc(C(=O)CN2CCNCC2)cc1-n1c(CN2CCN(C(=O)…`
CHEMBL5590411	Q9UPY5	7.00	673.2 Da LogP 3.64 TPSA 109.2	1 viol.	✓ Clean	`CC(C)Oc1cc(C(=O)CN2CCNCC2)ccc1-n1c(CN2CCN(C(=O)…`
CHEMBL401989	Q9UPY5	6.85	547.1 Da LogP 4.72 TPSA 76.9	1 viol.	✓ Clean	`CCOc1ccccc1-n1c(C(C)N2CCN(C(=O)COc3ccc(Cl)cc3)C…`
SAS	Q9UPY5	6.80	398.4 Da LogP 3.70 TPSA 141.3	✓ Ro5	Alert	`c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)/N=N/c3ccc(c(c3)C…`
CHEMBL1417204	P25376	6.52	251.2 Da LogP 2.83 TPSA 60.2	✓ Ro5	✓ Clean	`O=C(C#Cc1cccc([N+](=O)[O-])c1)c1ccccc1`
CHEMBL3629580	Q9UPY5	6.52	687.2 Da LogP 3.98 TPSA 100.5	1 viol.	✓ Clean	`CC(C)Oc1ccc(C(=O)CN2CCN(C)CC2)cc1-n1c(CN2CCN(C(…`
CHEMBL5569941	Q9UPY5	6.52	687.2 Da LogP 3.98 TPSA 100.5	1 viol.	✓ Clean	`CC(C)Oc1cc(C(=O)CN2CCN(C)CC2)ccc1-n1c(CN2CCN(C(…`
CHEMBL1425137	P25376	6.24	253.7 Da LogP 2.85 TPSA 46.2	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)C(Cl)C(=O)Nc1ccccc1`
CHEMBL1492648	P25376	6.18	302.3 Da LogP 2.57 TPSA 59.9	✓ Ro5	✓ Clean	`CS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1`
CHEMBL1584597	P25376	6.11	301.8 Da LogP 3.73 TPSA 46.2	✓ Ro5	✓ Clean	`Cc1cccc(C)c1NC(=O)C(Cl)C(=O)c1ccccc1`
CHEMBL3629574	Q9UPY5	6.10	645.2 Da LogP 3.95 TPSA 92.2	1 viol.	✓ Clean	`CC(C)Oc1ccc(CN2CCNCC2)cc1-n1c(CN2CCN(C(=O)COc3c…`
CHEMBL3199814	P25376	6.08	367.5 Da LogP 4.92 TPSA 46.5	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)/N=C(\Sc2ccccc2)c2ccccc2)cc1`
CHEMBL1430895	P25376	6.06	308.3 Da LogP 2.63 TPSA 59.9	✓ Ro5	✓ Clean	`CS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1`
CHEMBL1370681	P25376	6.03	374.3 Da LogP 2.50 TPSA 86.2	✓ Ro5	✓ Clean	`COC(=O)CCS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1`
CHEMBL1429929	P25376	6.03	388.4 Da LogP 2.89 TPSA 86.2	✓ Ro5	✓ Clean	`CCOC(=O)CCS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1`
3JW	Q9UPY5	—	371.4 Da LogP 1.10 TPSA 120.6	✓ Ro5	✓ Clean	`CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc[nH]c4n…`
CHEMBL11298	P19145	—	105.1 Da LogP -1.61 TPSA 83.5	✓ Ro5	✓ Clean	`N[C@@H](CO)C(=O)O`
CHEMBL1221825	P19145	—	468.6 Da LogP 0.12 TPSA 183.4	1 viol.	✓ Clean	`N=C(N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N…`
CHEMBL1221826	P19145	—	294.3 Da LogP 0.51 TPSA 129.7	✓ Ro5	✓ Clean	`N[C@@H](CC(=O)N[C@@H](CCC(=O)O)c1ccccc1)C(=O)O`
CHEMBL4282466	Q9UPY5	—	546.7 Da LogP 4.40 TPSA 124.3	1 viol.	✓ Clean	`CCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]34C=C(C)[…`
CHEMBL55711	P19145	—	188.2 Da LogP -0.44 TPSA 92.4	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)NCC(=O)O`
CHEMBL5591567	Q9UPY5	—	631.9 Da LogP 5.55 TPSA 142.4	2 viol.	✓ Clean	`CCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]34C=C(C)[…`
CHEMBL5591937	Q9UPY5	—	845.0 Da LogP 7.95 TPSA 222.7	3 viol.	✓ Clean	`CCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]34C=C(C)[…`
CHEMBL5593128	Q9UPY5	—	668.8 Da LogP 6.41 TPSA 130.4	2 viol.	✓ Clean	`CCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]34C=C(C)[…`
CHEMBL600474	Q9UPY5	—	354.4 Da LogP 2.27 TPSA 126.7	✓ Ro5	✓ Clean	`N[C@@H](Cc1c(C(=O)O)noc1CCc1ccc2ccccc2c1)C(=O)O`
CIR	P19145	—	175.2 Da LogP -1.15 TPSA 118.4	✓ Ro5	✓ Clean	`C(C[C@@H](C(=O)O)N)CNC(=O)N`
GGL	P19145	—	147.1 Da LogP -0.74 TPSA 100.6	✓ Ro5	✓ Clean	`C(CC(=O)O)[C@@H](C(=O)O)N`

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
ZINC100034925	1.000	348.5 Da LogP 1.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](…`
ZINC100050848	1.000	376.5 Da LogP 2.50 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](…`
ZINC100056252	1.000	334.5 Da LogP 1.33 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[…`
ZINC100622862	1.000	348.5 Da LogP 1.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](…`
ZINC100623033	1.000	334.5 Da LogP 1.33 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)…`
ZINC100623036	1.000	334.5 Da LogP 1.33 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O…`
ZINC100623039	1.000	334.5 Da LogP 1.33 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)…`
ZINC100623040	1.000	334.5 Da LogP 1.33 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O…`
ZINC105807070	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H…`
ZINC106384623	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@…`
ZINC118906375	1.000	264.3 Da LogP -0.62 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O`
ZINC118911494	1.000	278.3 Da LogP -0.23 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H…`
ZINC118911500	1.000	278.3 Da LogP -0.23 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]…`
ZINC118911909	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@…`
ZINC140958235	1.000	348.5 Da LogP 1.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)…`
ZINC140974145	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@…`
ZINC141152247	1.000	264.3 Da LogP -0.62 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]…`
ZINC141261234	1.000	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C…`
ZINC141262250	1.000	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@…`
ZINC14880349	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[…`
ZINC14880350	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C…`
ZINC15609263	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@…`
ZINC1849674	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@…`
ZINC215164	1.000	302.3 Da LogP 2.57 TPSA 59.9	✓ Ro5	✓ Clean	`CS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1`
ZINC2439648	1.000	374.3 Da LogP 2.50 TPSA 86.2	✓ Ro5	✓ Clean	`COC(=O)CCS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1`
ZINC248251557	1.000	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C…`
ZINC40165555	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H…`
ZINC4521560	1.000	264.3 Da LogP -0.62 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O`
ZINC48016017	1.000	278.3 Da LogP -0.23 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]…`
ZINC49878456	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C…`
ZINC49878458	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[…`
ZINC53683291	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]…`
ZINC5820343	1.000	264.3 Da LogP -0.62 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O`
ZINC58538417	1.000	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C…`
ZINC58563863	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]…`
ZINC59206904	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@…`
ZINC71788562	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@…`
ZINC71788563	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@…`
ZINC71788565	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C…`
ZINC71788566	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C…`
ZINC76945547	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@…`
ZINC85478989	1.000	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@…`
ZINC85590873	1.000	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[…`
ZINC85590876	1.000	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)…`
ZINC85590883	1.000	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[…`
ZINC85590888	1.000	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)…`
ZINC85605815	1.000	348.5 Da LogP 1.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[…`
ZINC94437834	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O`
ZINC95713698	1.000	348.5 Da LogP 1.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)…`
ZINC984397	1.000	251.2 Da LogP 2.83 TPSA 60.2	✓ Ro5	✓ Clean	`O=C(C#Cc1cccc([N+](=O)[O-])c1)c1ccccc1`

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.