Protein profile

VK055_2002

amino acid permease family protein

Genome: KpATCC43816

Gene: AIK80608.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GJN5

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Amino acids 458

Annotations 4

Features 45

PDB binders 6

Druggability 0.826

Overview

Basic information about this protein and its source genome.

Accession: VK055_2002
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK80608.1
Status: annotated
Amino acids: 458
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:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other. 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: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 (%): 26.897
Human E-value: 1.03e-14
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 45.946
DEG E-value: 3.57e-142
Localization: CytoplasmicMembrane
ColabFold pLDDT: 87.11

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 0.826

Structure A0A0H3GJN5

Pocket Pocket 10

P2Rank 0.441

Structure A0A0H3GJN5

Pocket Pocket 1

ColabFold model

FPocket 0.924 · Pocket 17

P2Rank 0.75 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 179 / 4744 genomes with a hit

Normalized 0.038

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:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
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: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
71	105	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
271	289	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	456	PIRSF	PIRSF006060	AA_transporter
455	458	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
361	365	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
228	247	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
203	227	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
205	227	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
162	183	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
433	454	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
248	270	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
10	456	PANTHER	PTHR43495	GABA PERMEASE
135	155	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
387	406	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
184	202	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
408	430	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
51	81	ProSitePatterns	PS00218	Amino acid permeases signature.
51	81	InterPro	IPR004840	Amino acid permease, conserved site
130	134	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
17	458	FunFam	G3DSA:1.20.1740.10:FF:000001	Amino acid permease
407	427	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
290	312	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
54	70	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
365	387	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	28	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
366	386	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
339	360	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
26	453	Pfam	PF00324	Amino acid permease
26	453	InterPro	IPR004841	Amino acid permease/ SLC12A domain
52	69	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
97	119	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
29	48	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
106	129	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
248	270	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
435	454	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
49	53	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
134	156	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
339	361	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
29	48	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
18	457	Gene3D	G3DSA:1.20.1740.10	Amino acid/polyamine transporter I
428	432	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
163	185	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
290	307	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
156	161	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
308	338	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...

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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_A0A0H3GJN5	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_2002	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
10				0.826
23				0.562
25				0.348

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	6.87	0.353
2	6.72	0.342
3	5.3	0.249
4	4.74	0.208
5	4.7	0.205

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
17				0.924
10				0.835
26				0.547
22				0.513

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	13.97	0.706
2	8.09	0.43
3	6.81	0.348
4	6.55	0.332
5	5.18	0.239

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.

70 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	3GIA	Q58026	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
CHEMBL1417204	P25376	6.52	251.2 Da LogP 2.83 TPSA 60.2	✓ Ro5	✓ Clean	`O=C(C#Cc1cccc([N+](=O)[O-])c1)c1ccccc1`
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`
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`
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`
CHEMBL55711	P19145	—	188.2 Da LogP -0.44 TPSA 92.4	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)NCC(=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](…`
ZINC100622854	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…`
ZINC100622858	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…`
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)…`
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@…`
ZINC118906329	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)[…`
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]…`
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@@…`
ZINC2046837	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@…`
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…`
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@@…`
ZINC66122924	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…`
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.