Protein profile

PA3839

sodium:sulfate symporter

Genome: NC_002516.2

Gene: PA3839 Structure source: AlphaFold UniProt Q9HXG5

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Amino acids 610

Annotations 5

Features 59

PDB binders 6

Druggability 0.527

Overview

Basic information about this protein and its source genome.

Accession: PA3839
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3839
Status: annotated
Amino acids: 610
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:0008324 Enables the transfer of cation from one side of a membrane to the other. GO:0006813 The directed movement of potassium ions (K+) 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: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 (%): 27.333
Human E-value: 9.21e-07
Gut microbiome off-target: hit
Essential (DEG): N
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 0.527

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 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:0008324 Enables the transfer of cation from one side of a membrane to the other.
GO:0006813 The directed movement of potassium ions (K+) 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:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.

Sequence Features

Domain/signature hits from InterPro and related databases.

59 records

Show feature table

Start	End	DB	Term	Name
314	398	ProSiteProfiles	PS51202	RCK C-terminal domain profile.
314	398	InterPro	IPR006037	Regulator of K+ conductance, C-terminal
232	307	SUPERFAMILY	SSF116726	TrkA C-terminal domain-like
232	307	InterPro	IPR036721	Regulator of K+ conductance, C-terminal domain superfamily
125	135	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
95	124	Phobius	TRANSMEMBRANE	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.
6	609	PANTHER	PTHR43652	BASIC AMINO ACID ANTIPORTER YFCC-RELATED
19	27	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
57	76	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
317	393	SUPERFAMILY	SSF116726	TrkA C-terminal domain-like
317	393	InterPro	IPR036721	Regulator of K+ conductance, C-terminal domain superfamily
14	18	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
544	566	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
509	531	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
422	453	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
17	555	Pfam	PF03600	Citrate transporter
17	555	InterPro	IPR004680	Citrate transporter-like domain
325	395	Gene3D	G3DSA:3.30.70.1450	-
325	395	InterPro	IPR036721	Regulator of K+ conductance, C-terminal domain superfamily
28	45	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
588	608	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
136	155	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
558	574	ProSitePatterns	PS01271	Sodium:sulfate symporter family signature.
558	574	InterPro	IPR031312	Sodium/sulphate symporter, conserved site
156	174	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
548	568	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
586	608	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
454	464	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
76	94	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
57	75	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
232	300	Pfam	PF02080	TrkA-C domain
232	300	InterPro	IPR006037	Regulator of K+ conductance, C-terminal
326	392	Pfam	PF02080	TrkA-C domain
326	392	InterPro	IPR006037	Regulator of K+ conductance, C-terminal
569	587	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
5	13	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
173	195	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
175	195	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
196	398	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
218	308	ProSiteProfiles	PS51202	RCK C-terminal domain profile.
218	308	InterPro	IPR006037	Regulator of K+ conductance, C-terminal
1	18	Phobius	SIGNAL_PEPTIDE	Signal peptide region
503	536	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
537	547	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
5	22	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
29	51	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	4	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
484	502	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
465	483	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
399	416	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
417	421	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
464	483	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
139	161	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
46	56	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
218	301	Gene3D	G3DSA:3.30.70.1450	-
218	301	InterPro	IPR036721	Regulator of K+ conductance, C-terminal domain superfamily
609	610	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
430	452	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 + 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 PA3839	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
2				0.503
1				0.324

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
FUM	6OKZ	Q9KNE0	116.1 Da LogP -0.29 TPSA 74.6	✓ Ro5	✓ Clean	`C(=C/C(=O)O)\C(=O)O`
HEX	6WW5	Q9KNE0	86.2 Da LogP 2.59 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCC`
LMR	6OL0	Q9KNE0	134.1 Da LogP -1.09 TPSA 94.8	✓ Ro5	✓ Clean	`C([C@@H](C(=O)O)O)C(=O)O`
OCT	6WW5	Q9KNE0	114.2 Da LogP 3.37 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCC`
SIN	5UL7	Q9KNE0	118.1 Da LogP -0.06 TPSA 74.6	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)O`
UB7	6WTX	Q9KNE0	166.1 Da LogP 1.08 TPSA 74.6	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)O)C(=O)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
CHEMBL5723572	Q86YT5	7.66	461.8 Da LogP 4.36 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl…`
CHEMBL4757114	Q86YT5	7.62	445.3 Da LogP 3.85 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)…`
CHEMBL5564833	Q86YT5	7.17	314.3 Da LogP 2.58 TPSA 94.8	✓ Ro5	✓ Clean	`O=C(O)CC(O)(CCc1ccc(-c2ccccc2)cc1)C(=O)O`
CHEMBL5571867	Q86YT5	7.14	288.3 Da LogP 2.06 TPSA 94.8	✓ Ro5	✓ Clean	`O=C(O)CC(O)(CCc1ccc2ccccc2c1)C(=O)O`
CHEMBL3770609	Q86YT5	6.96	283.3 Da LogP 0.70 TPSA 117.0	✓ Ro5	✓ Clean	`CCOc1ncccc1CC[C@@](O)(CC(=O)O)C(=O)O`
CHEMBL3771175	Q86YT5	6.96	283.3 Da LogP 0.70 TPSA 117.0	✓ Ro5	✓ Clean	`CCOc1ncccc1CCC(O)(CC(=O)O)C(=O)O`
CHEMBL5590742	Q86YT5	6.96	358.3 Da LogP 2.31 TPSA 113.3	✓ Ro5	✓ Clean	`O=C(O)CC(O)(CCc1ccc(-c2ccc3c(c2)OCO3)cc1)C(=O)O`
CHEMBL5568900	Q86YT5	6.89	332.4 Da LogP 1.79 TPSA 112.6	✓ Ro5	✓ Clean	`CCn1nccc1-c1ccc(CCC(O)(CC(=O)O)C(=O)O)cc1`
CHEMBL5563872	Q86YT5	6.82	382.3 Da LogP 3.60 TPSA 94.8	✓ Ro5	✓ Clean	`O=C(O)CC(O)(CCc1ccc(-c2cccc(C(F)(F)F)c2)cc1)C(=…`
CHEMBL5574508	Q86YT5	6.80	295.3 Da LogP 1.52 TPSA 107.7	✓ Ro5	✓ Clean	`O=C(O)CC(O)(CCc1nc2ccccc2s1)C(=O)O`
CHEMBL3770497	Q86YT5	6.72	297.3 Da LogP 1.01 TPSA 117.0	✓ Ro5	✓ Clean	`CCOc1ncc(C)cc1CCC(O)(CC(=O)O)C(=O)O`
CHEMBL5569653	Q86YT5	6.72	398.3 Da LogP 3.48 TPSA 104.1	✓ Ro5	✓ Clean	`O=C(O)CC(O)(CCc1ccc(-c2cccc(OC(F)(F)F)c2)cc1)C(…`
CHEMBL3771118	Q67BT3	6.68	283.3 Da LogP 0.62 TPSA 117.0	✓ Ro5	✓ Clean	`COc1ncc(C)cc1CC[C@@](O)(CC(=O)O)C(=O)O`
CHEMBL5571351	Q86YT5	6.68	382.3 Da LogP 3.60 TPSA 94.8	✓ Ro5	✓ Clean	`O=C(O)CC(O)(CCc1ccc(-c2ccccc2C(F)(F)F)cc1)C(=O)O`
CHEMBL5590896	Q86YT5	6.57	372.4 Da LogP 3.37 TPSA 104.1	✓ Ro5	✓ Clean	`CCCOc1cccc(-c2ccc(CCC(O)(CC(=O)O)C(=O)O)cc2)c1`
CHEMBL5565504	Q86YT5	6.54	344.4 Da LogP 2.59 TPSA 104.1	✓ Ro5	✓ Clean	`COc1ccccc1-c1ccc(CCC(O)(CC(=O)O)C(=O)O)cc1`
CHEMBL5564000	Q86YT5	6.51	358.4 Da LogP 2.98 TPSA 104.1	✓ Ro5	✓ Clean	`CCOc1cccc(-c2ccc(CCC(O)(CC(=O)O)C(=O)O)cc2)c1`
CHEMBL3770370	Q86YT5	6.50	283.3 Da LogP 0.62 TPSA 117.0	✓ Ro5	✓ Clean	`COc1ncc(C)cc1CCC(O)(CC(=O)O)C(=O)O`
CHEMBL3770675	Q86YT5	6.50	297.3 Da LogP 1.09 TPSA 117.0	✓ Ro5	✓ Clean	`CC(C)Oc1ncccc1CCC(O)(CC(=O)O)C(=O)O`
CHEMBL5569072	Q86YT5	6.47	344.4 Da LogP 2.59 TPSA 104.1	✓ Ro5	✓ Clean	`COc1cccc(-c2ccc(CCC(O)(CC(=O)O)C(=O)O)cc2)c1`
CHEMBL5562640	Q86YT5	6.46	369.4 Da LogP 2.93 TPSA 106.9	✓ Ro5	✓ Clean	`O=C(O)CC(O)(CCc1ccc(-c2cccc3c2NCCC3)cc1)C(=O)O`
CHEMBL3769578	Q86YT5	6.39	294.3 Da LogP 2.21 TPSA 94.8	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(CC[C@@](O)(CC(=O)O)C(=O)O)cc1`
CHEMBL5565519	Q86YT5	6.36	372.4 Da LogP 3.36 TPSA 104.1	✓ Ro5	✓ Clean	`CC(C)Oc1cccc(-c2ccc(CCC(O)(CC(=O)O)C(=O)O)cc2)c1`
CHEMBL3769514	Q86YT5	6.10	294.3 Da LogP 2.21 TPSA 94.8	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(CCC(O)(CC(=O)O)C(=O)O)cc1`
CHEMBL5572112	Q86YT5	6.07	345.4 Da LogP 1.98 TPSA 117.0	✓ Ro5	✓ Clean	`COc1cc(-c2ccc(CCC(O)(CC(=O)O)C(=O)O)cc2)ccn1`
CHEMBL5574021	Q86YT5	6.07	323.3 Da LogP 0.75 TPSA 107.3	✓ Ro5	Alert	`O=C(O)CC(O)(CCc1ccc(N2CCOCC2)cc1)C(=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
ZINC1260369628	1.000	461.8 Da LogP 4.36 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl…`
ZINC526061583	1.000	283.3 Da LogP 0.62 TPSA 117.0	✓ Ro5	✓ Clean	`COc1ncc(C)cc1CC[C@@](O)(CC(=O)O)C(=O)O`
ZINC114185151	0.857	298.2 Da LogP 2.15 TPSA 108.7	✓ Ro5	Alert	`O=C(O)c1ccc(C(=O)C(=O)c2ccc(C(=O)O)cc2)cc1`
ZINC511057776	0.854	445.3 Da LogP 3.85 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)…`
ZINC15337020	0.851	427.4 Da LogP 3.71 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)…`
ZINC800003	0.844	427.4 Da LogP 3.71 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)…`
ZINC134079	0.800	242.2 Da LogP 2.75 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(C(=O)O)cc2)cc1`
ZINC1640789	0.800	374.3 Da LogP 3.55 TPSA 108.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccc(C(=O)c3ccc(C(=O)O)cc3)cc…`
ZINC2146859	0.800	270.2 Da LogP 2.31 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccc(C(=O)O)cc2)cc1`
ZINC3147211	0.800	318.3 Da LogP 4.42 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1`
ZINC800004	0.792	392.9 Da LogP 3.06 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1`
ZINC1158887	0.760	410.9 Da LogP 3.20 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)C…`
ZINC3554409	0.760	406.9 Da LogP 3.37 TPSA 66.5	✓ Ro5	✓ Clean	`Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c…`
ZINC797098	0.760	406.9 Da LogP 3.37 TPSA 66.5	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3)CC2)c…`
ZINC789466	0.755	392.9 Da LogP 3.06 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1`
ZINC8429478	0.750	421.0 Da LogP 3.67 TPSA 66.5	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3)CC2)c…`
ZINC661457	0.740	461.8 Da LogP 4.36 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2C…`
ZINC72328324	0.731	435.0 Da LogP 4.18 TPSA 66.5	✓ Ro5	✓ Clean	`CC(C)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)C…`
ZINC6167296	0.725	393.9 Da LogP 2.45 TPSA 79.4	✓ Ro5	✓ Clean	`O=C(NCc1ccncc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1`
ZINC1887584114	0.717	445.3 Da LogP 3.85 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1F)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2…`
ZINC783916	0.717	422.9 Da LogP 3.07 TPSA 75.7	✓ Ro5	✓ Clean	`COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3)CC2)…`
ZINC12761742	0.712	392.9 Da LogP 3.06 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1`
ZINC13114996	0.709	472.4 Da LogP 3.62 TPSA 109.6	✓ Ro5	✓ Clean	`O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)c([N…`
ZINC210414	0.708	330.8 Da LogP 1.63 TPSA 66.5	✓ Ro5	✓ Clean	`CS(=O)(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2)CC1`
ZINC8477072	0.708	344.9 Da LogP 2.02 TPSA 66.5	✓ Ro5	✓ Clean	`CCS(=O)(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2)CC1`
ZINC167246	0.706	248.0 Da LogP 1.99 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(I)cc1`
ZINC3269660	0.706	254.2 Da LogP 2.45 TPSA 71.4	✓ Ro5	Alert	`O=C(O)c1ccc(C(=O)C(=O)c2ccccc2)cc1`
ZINC34573580	0.706	496.5 Da LogP 4.86 TPSA 149.2	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(c2ccc(C(=O)O)cc2)(c2ccc(C(=O)O)cc…`
ZINC388063	0.706	201.0 Da LogP 2.15 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Br)cc1`
ZINC1258536	0.705	294.3 Da LogP 4.39 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)CCc1ccc(-c2cccc(C(F)(F)F)c2)cc1`
ZINC10357944	0.700	359.9 Da LogP 1.47 TPSA 69.7	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2)CC1`
ZINC1532902	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@@](O)(CC(=O)O)C(=O)O`
ZINC2018106	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@](O)(CC(=O)O)C(=O)O`
ZINC72441319	0.691	478.0 Da LogP 2.89 TPSA 79.0	✓ Ro5	Alert	`O=C(NCc1ccc(N2CCOCC2)cc1)C1CCN(S(=O)(=O)c2ccc(C…`
ZINC9410262	0.691	464.0 Da LogP 2.56 TPSA 95.6	✓ Ro5	✓ Clean	`O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NCc1ccc…`
ZINC26544523	0.689	256.3 Da LogP 3.38 TPSA 46.5	✓ Ro5	✓ Clean	`COc1cccc(-c2ccc(CCC(=O)O)cc2)c1`
ZINC11122900	0.684	473.0 Da LogP 4.22 TPSA 75.7	✓ Ro5	✓ Clean	`COc1ccc2cc(CNC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)C…`
ZINC24990483	0.680	379.3 Da LogP 2.92 TPSA 66.5	✓ Ro5	✓ Clean	`CCCNC(=O)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1`
ZINC12977338	0.679	450.9 Da LogP 2.83 TPSA 84.9	✓ Ro5	✓ Clean	`O=C(NCc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccc(Cl)…`
ZINC15306924	0.679	453.0 Da LogP 3.07 TPSA 84.9	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)…`
ZINC72434130	0.679	491.1 Da LogP 2.81 TPSA 73.0	✓ Ro5	Alert	`CN1CCN(c2ccc(CNC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4…`
ZINC789462	0.679	436.9 Da LogP 2.79 TPSA 84.9	✓ Ro5	✓ Clean	`O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc(Cl)c…`
ZINC1759946	0.667	256.3 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Cc2ccc(C(=O)O)cc2)cc1`
ZINC241160	0.667	258.2 Da LogP 2.88 TPSA 83.8	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Oc2ccc(C(=O)O)cc2)cc1`
ZINC2504355	0.667	226.2 Da LogP 2.62 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccccc2)cc1`
ZINC3353242	0.667	398.9 Da LogP 3.12 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1`
ZINC346855	0.667	274.3 Da LogP 3.23 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Sc2ccc(C(=O)O)cc2)cc1`
ZINC4309722	0.667	270.2 Da LogP 3.50 TPSA 99.3	✓ Ro5	Alert	`O=C(O)c1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1`
ZINC9435441	0.667	482.0 Da LogP 2.70 TPSA 95.6	✓ Ro5	✓ Clean	`O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCc1…`
ZINC95080304	0.667	377.4 Da LogP 4.25 TPSA 115.1	✓ Ro5	✓ Clean	`O=C(O)c1ccc(N(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2…`

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.