Protein profile

PA2042

serine/threonine transporter SstT

Genome: NC_002516.2

Gene: PA2042 sstT Structure source: AlphaFold UniProt Q9I273

Export view

Amino acids 409

Annotations 6

Features 46

PDB binders 9

Druggability 0.892

Overview

Basic information about this protein and its source genome.

Accession: PA2042
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA2042 sstT
Status: annotated
Amino acids: 409
Structure source: AlphaFold

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:0005295 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: neutral L-amino acid(out) + Na+(out) = neutral L-amino acid(in) + Na+(in). GO:0032329 The directed movement of L-serine, 2-amino-3-hydroxypropanoic acid, into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore. GO:0015826 The directed movement of threonine, (2R*,3S*)-2-amino-3-hydroxybutanoic acid, into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore. GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. 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.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 31.515
Human E-value: 1.9e-10
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: CytoplasmicMembrane

Selected Druggability evidence

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 0.892

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

6 GO

Gene Ontology (GO)

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:0005295 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: neutral L-amino acid(out) + Na+(out) = neutral L-amino acid(in) + Na+(in).
GO:0032329 The directed movement of L-serine, 2-amino-3-hydroxypropanoic acid, into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore.
GO:0015826 The directed movement of threonine, (2R*,3S*)-2-amino-3-hydroxybutanoic acid, into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
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.

46 records

Show feature table

Start	End	DB	Term	Name
297	319	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
140	162	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
329	351	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
222	241	PRINTS	PR00173	Glutamate-aspartate symporter signature
43	68	PRINTS	PR00173	Glutamate-aspartate symporter signature
187	206	PRINTS	PR00173	Glutamate-aspartate symporter signature
351	371	PRINTS	PR00173	Glutamate-aspartate symporter signature
8	28	PRINTS	PR00173	Glutamate-aspartate symporter signature
324	343	PRINTS	PR00173	Glutamate-aspartate symporter signature
289	315	PRINTS	PR00173	Glutamate-aspartate symporter signature
7	404	PANTHER	PTHR42865	PROTON/GLUTAMATE-ASPARTATE SYMPORTER
7	404	InterPro	IPR001991	Sodium:dicarboxylate symporter
142	162	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
106	141	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
322	326	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
17	399	SUPERFAMILY	SSF118215	Proton glutamate symport protein
17	399	InterPro	IPR036458	Sodium:dicarboxylate symporter superfamily
72	82	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
83	105	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
356	378	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
358	378	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
327	351	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
17	396	Pfam	PF00375	Sodium:dicarboxylate symporter family
17	396	InterPro	IPR001991	Sodium:dicarboxylate symporter
352	357	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
240	299	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
182	203	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
41	51	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
204	214	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
215	239	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
163	181	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
5	406	Hamap	MF_01582	Serine/threonine transporter SstT [sstT].
5	406	InterPro	IPR023025	Serine/threonine transporter SstT
52	71	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
300	321	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	20	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
7	405	FunFam	G3DSA:1.10.3860.10:FF:000003	Serine/threonine transporter sstT
182	204	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
21	40	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
214	236	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
379	409	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
83	105	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
8	405	Gene3D	G3DSA:1.10.3860.10	Sodium:dicarboxylate symporter
8	405	InterPro	IPR036458	Sodium:dicarboxylate symporter superfamily
16	38	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
48	70	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...

Legend High Medium Low

Structural evidence

0 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA2042	AlphaFold	—	—	full sequence	—	Viewing

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
4				0.892
9				0.856
1				0.776
20				0.586

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.

82 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
6OU	6UWL	O59010	718.0 Da LogP 11.05 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=…`
BCS	6BAV	O59010	211.3 Da LogP 1.33 TPSA 63.3	✓ Ro5	✓ Clean	`c1ccc(cc1)CSC[C@@H](C(=O)O)N`
DAS	6R7R	Q5JID0	133.1 Da LogP -1.13 TPSA 100.6	✓ Ro5	✓ Clean	`C([C@H](C(=O)O)N)C(=O)O`
DMU	5E9S	Q5JID0	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C…`
PLM	2NWL	O59010	256.4 Da LogP 5.55 TPSA 37.3	1 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)O`
QJW	6ZGB	Q5JID0	284.2 Da LogP -0.02 TPSA 153.0	✓ Ro5	✓ Clean	`c1ccc(c(c1)CO[C@@H]([C@@H](C(=O)O)N)C(=O)O)N(=O…`
QM5	6ZL4	Q5JID0	375.4 Da LogP 1.52 TPSA 143.1	✓ Ro5	✓ Clean	`COc1ccc(cc1)NNc2ccc(cc2)CO[C@@H]([C@@H](C(=O)O)…`
TB1	6XWN	Q5JID0	239.2 Da LogP 0.07 TPSA 109.9	✓ Ro5	✓ Clean	`c1ccc(cc1)CO[C@@H]([C@@H](C(=O)O)N)C(=O)O`
TL	4P1A	O59010	204.4 Da LogP -0.38 TPSA 0.0	✓ Ro5	✓ Clean	`[Tl+]`

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
7O9	O35921	7.40	426.3 Da LogP 2.34 TPSA 138.9	✓ Ro5	✓ Clean	`c1cc(cc(c1)NC(=O)c2ccc(cc2)C(F)(F)F)CO[C@@H]([C…`
CHEMBL4176427	O35921	7.36	454.4 Da LogP 2.66 TPSA 138.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)CCc2ccc(C(F)…`
CHEMBL4173045	O35921	7.15	426.3 Da LogP 2.34 TPSA 138.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)c2cccc(C(F)(…`
CHEMBL4177507	O35921	7.10	402.5 Da LogP 3.19 TPSA 101.7	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)Nc1ccc2c(c1…`
CHEMBL475341	O59010	7.00	239.2 Da LogP 0.07 TPSA 109.9	✓ Ro5	✓ Clean	`NC(C(=O)O)C(OCc1ccccc1)C(=O)O`
CHEMBL4176482	O35921	6.86	521.3 Da LogP 4.46 TPSA 110.9	1 viol.	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)Nc1ccc(Oc2c…`
CHEMBL4162363	O35921	6.77	426.3 Da LogP 2.34 TPSA 138.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)c2ccccc2C(F)…`
CHEMBL4165811	O35921	6.72	440.4 Da LogP 2.27 TPSA 138.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)Cc2ccc(C(F)(…`
CHEMBL86273	P51907	6.22	250.2 Da LogP -2.94 TPSA 170.2	1 viol.	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)N[C@@](O)(CC(=O)O)C(=O)O`
CHEMBL4060165	Q9Z1J7	—	320.6 Da LogP 2.48 TPSA 49.3	✓ Ro5	✓ Clean	`Cl.O=C(O)[C@@H]1C[C@@H](Cc2ccccc2Br)CN1`
CHEMBL4064465	Q9Z1J7	—	309.7 Da LogP 2.73 TPSA 49.3	✓ Ro5	✓ Clean	`Cl.O=C(O)[C@@H]1C[C@@H](Cc2ccccc2C(F)(F)F)CN1`
CHEMBL4068819	Q9Z1J7	—	277.7 Da LogP 1.99 TPSA 49.3	✓ Ro5	✓ Clean	`Cl.O=C(O)[C@@H]1C[C@@H](Cc2ccc(F)c(F)c2)CN1`
CHEMBL4071517	Q9Z1J7	—	259.7 Da LogP 1.85 TPSA 49.3	✓ Ro5	✓ Clean	`Cl.O=C(O)[C@@H]1C[C@@H](Cc2ccccc2F)CN1`
CHEMBL4078902	Q9Z1J7	—	259.7 Da LogP 1.85 TPSA 49.3	✓ Ro5	✓ Clean	`Cl.O=C(O)[C@@H]1C[C@@H](Cc2cccc(F)c2)CN1`
CHEMBL4080252	Q9Z1J7	—	309.7 Da LogP 2.73 TPSA 49.3	✓ Ro5	✓ Clean	`Cl.O=C(O)[C@@H]1C[C@@H](Cc2ccc(C(F)(F)F)cc2)CN1`
CHEMBL4083473	Q9Z1J7	—	255.7 Da LogP 2.02 TPSA 49.3	✓ Ro5	✓ Clean	`Cc1ccccc1C[C@H]1CN[C@H](C(=O)O)C1.Cl`
CHEMBL4083894	Q9Z1J7	—	310.6 Da LogP 3.02 TPSA 49.3	✓ Ro5	✓ Clean	`Cl.O=C(O)[C@@H]1C[C@@H](Cc2ccc(Cl)cc2Cl)CN1`
CHEMBL4085113	Q9Z1J7	—	317.8 Da LogP 3.38 TPSA 49.3	✓ Ro5	✓ Clean	`Cl.O=C(O)[C@@H]1C[C@@H](Cc2ccc(-c3ccccc3)cc2)CN1`
CHEMBL4097017	Q9Z1J7	—	276.2 Da LogP 2.37 TPSA 49.3	✓ Ro5	✓ Clean	`Cl.O=C(O)[C@@H]1C[C@@H](Cc2ccccc2Cl)CN1`
CHEMBL4098554	Q9Z1J7	—	286.7 Da LogP 1.62 TPSA 92.5	✓ Ro5	✓ Clean	`Cl.O=C(O)[C@@H]1C[C@@H](Cc2ccccc2[N+](=O)[O-])C…`
CHEMBL4100876	Q9Z1J7	—	309.7 Da LogP 2.73 TPSA 49.3	✓ Ro5	✓ Clean	`Cl.O=C(O)[C@@H]1C[C@@H](Cc2cccc(C(F)(F)F)c2)CN1`
CHEMBL4103180	Q9Z1J7	—	259.7 Da LogP 1.85 TPSA 49.3	✓ Ro5	✓ Clean	`Cl.O=C(O)[C@@H]1C[C@@H](Cc2ccc(F)cc2)CN1`
HYP	Q9Z1J7	—	131.1 Da LogP -1.21 TPSA 69.6	✓ Ro5	✓ Clean	`C1[C@H](CN[C@@H]1C(=O)O)O`

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
ZINC100053689	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H]…`
ZINC100053691	1.000	496.6 Da LogP -0.84 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC12501520	1.000	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1501015302	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC1529498	1.000	200.3 Da LogP 3.99 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)O`
ZINC1530417	1.000	228.4 Da LogP 4.77 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)O`
ZINC1628119	1.000	214.3 Da LogP 4.38 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)O`
ZINC2039285652	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285653	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285654	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285655	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2053493146	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2053493147	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2053493148	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2053493149	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC238809244	1.000	510.6 Da LogP -0.45 TPSA 178.5	3 viol.	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C…`
ZINC238809245	1.000	510.6 Da LogP -0.45 TPSA 178.5	3 viol.	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C…`
ZINC2506775	1.000	239.2 Da LogP 0.07 TPSA 109.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O`
ZINC252695223	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC252695224	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC252695225	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC252695226	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC35636045	1.000	426.3 Da LogP 2.34 TPSA 138.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)c2ccc(C(F)(F…`
ZINC3874716	1.000	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4283769	1.000	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521548	1.000	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC5178829	1.000	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830	1.000	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC58649715	1.000	496.6 Da LogP -0.84 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC59978443	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](…`
ZINC66157001	1.000	468.5 Da LogP -1.62 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H]…`
ZINC6864219	1.000	239.2 Da LogP 0.07 TPSA 109.9	✓ Ro5	✓ Clean	`N[C@@H](C(=O)O)[C@@H](OCc1ccccc1)C(=O)O`
ZINC70669940	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC70669941	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC70669942	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC70669943	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC77311968	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H]…`
ZINC83433913	1.000	426.5 Da LogP -2.79 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO…`
ZINC85482724	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC86002923	1.000	426.5 Da LogP -2.79 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)…`
ZINC4241452	0.976	273.3 Da LogP 2.31 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1C[C@@H](Cc2cccc(C(F)(F)F)c2)CN1`
ZINC4241395	0.975	250.3 Da LogP 1.20 TPSA 92.5	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1C[C@@H](Cc2ccccc2[N+](=O)[O-])CN1`
ZINC4241445	0.974	273.3 Da LogP 2.31 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1C[C@@H](Cc2ccccc2C(F)(F)F)CN1`
ZINC4241313	0.974	223.2 Da LogP 1.43 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1C[C@@H](Cc2cccc(F)c2)CN1`
ZINC4241430	0.974	274.1 Da LogP 2.60 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1C[C@@H](Cc2ccc(Cl)cc2Cl)CN1`
ZINC4241441	0.973	241.2 Da LogP 1.57 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1C[C@@H](Cc2ccc(F)c(F)c2)CN1`
ZINC4241457	0.973	273.3 Da LogP 2.31 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1C[C@@H](Cc2ccc(C(F)(F)F)cc2)CN1`
ZINC4241302	0.972	223.2 Da LogP 1.43 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1C[C@@H](Cc2ccccc2F)CN1`
ZINC4241323	0.972	239.7 Da LogP 1.95 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1C[C@@H](Cc2ccccc2Cl)CN1`
ZINC4241341	0.972	284.2 Da LogP 2.05 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1C[C@@H](Cc2ccccc2Br)CN1`

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.