Protein profile

PA3234

acetate permease

Genome: NC_002516.2

Gene: PA3234 Structure source: AlphaFold UniProt Q9HZ06

Export view

Amino acids 551

Annotations 8

Features 62

PDB binders 0

Druggability 0.909

Overview

Basic information about this protein and its source genome.

Accession: PA3234
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3234
Status: annotated
Amino acids: 551
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:0015123 Enables the transfer of acetate from one side of a membrane to the other. Acetate is the 2-carbon carboxylic acid ethanoic acid. 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. GO:0006847 The directed movement of acetate across a plasma membrane. 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:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 26.036
Human E-value: 4.67e-08
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 0.909

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

8 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:0015123 Enables the transfer of acetate from one side of a membrane to the other. Acetate is the 2-carbon carboxylic acid ethanoic acid.
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.
GO:0006847 The directed movement of acetate across a plasma membrane.
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: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: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.

Sequence Features

Domain/signature hits from InterPro and related databases.

62 records

Show feature table

Start	End	DB	Term	Name
426	430	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	22	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
489	499	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
33	484	ProSiteProfiles	PS50283	Sodium:solute symporter family profile.
33	484	InterPro	IPR001734	Sodium/solute symporter
5	15	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
356	385	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
33	532	PANTHER	PTHR48086	SODIUM/PROLINE SYMPORTER-RELATED
169	179	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
229	262	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
456	466	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
210	228	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
36	55	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	20	Phobius	SIGNAL_PEPTIDE	Signal peptide region
263	287	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
104	126	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	20	SignalP_EUK	SignalP-TM	SignalP-TM
37	519	CDD	cd11480	SLC5sbd_u4
149	168	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
5	24	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
520	551	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
500	519	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
206	228	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
363	385	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.
104	123	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
64	469	NCBIfam	TIGR00813	sodium/solute symporter
64	469	InterPro	IPR001734	Sodium/solute symporter
430	452	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
265	287	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
299	324	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
16	20	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
386	405	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
56	75	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
21	35	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
199	209	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
300	322	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
180	198	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
467	488	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
34	56	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
464	486	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
496	518	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
179	204	ProSitePatterns	PS00456	Sodium:solute symporter family signature 1.
179	204	InterPro	IPR018212	Sodium/solute symporter, conserved site
288	298	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
406	425	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
52	544	FunFam	G3DSA:1.20.1730.10:FF:000001	Cation/acetate symporter ActP
452	472	ProSitePatterns	PS00457	Sodium:solute symporter family signature 2.
452	472	InterPro	IPR018212	Sodium/solute symporter, conserved site
431	455	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
51	543	Gene3D	G3DSA:1.20.1730.10	Sodium/glucose cotransporter
51	543	InterPro	IPR038377	Sodium/glucose symporter superfamily
64	470	Pfam	PF00474	Sodium:solute symporter family
64	470	InterPro	IPR001734	Sodium/solute symporter
124	148	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
76	98	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
77	99	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
325	355	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
147	169	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
99	103	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
179	201	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
406	425	Phobius	TRANSMEMBRANE	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 PA3234	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				0.909
2				0.629
1				0.264

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.

115 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`
CHEMBL3943543	Q63008	9.39	293.3 Da LogP 3.56 TPSA 43.5	✓ Ro5	✓ Clean	`c1cc2c(c(C3OCCc4c3[nH]c3ccccc43)c1)OCO2`
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`
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…`
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…`
CHEMBL3979088	Q63008	8.96	264.3 Da LogP 3.41 TPSA 51.0	✓ Ro5	✓ Clean	`Nc1cccc(C2OCCc3c2[nH]c2ccccc32)c1`
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`
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`
CHEMBL2333502	Q63008	8.40	356.3 Da LogP 2.38 TPSA 99.0	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccco2)NC(=O)N1`
CHEMBL3951491	Q63008	8.28	294.3 Da LogP 3.74 TPSA 68.2	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(C2OCCc3c2[nH]c2ccccc32)c1`
CHEMBL2333501	Q63008	8.19	400.4 Da LogP 3.35 TPSA 81.5	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)N(C)C(=O)N(C)C2c2ccco2)cc…`
CHEMBL3327018	Q63008	8.05	168.0 Da LogP 0.39 TPSA 0.0	✓ Ro5	✓ Clean	`F[P-](F)(F)(F)(F)F.[Na+]`
CHEMBL3900988	Q63008	7.70	342.4 Da LogP 2.66 TPSA 89.8	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccoc2)cc1`
CHEMBL3895533	Q63008	7.43	356.3 Da LogP 2.38 TPSA 99.0	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccoc2)NC(=O)N1`
CHEMBL3950462	Q63008	7.40	358.4 Da LogP 3.13 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccsc2)cc1`
CHEMBL3908161	Q63008	7.30	352.4 Da LogP 3.07 TPSA 76.7	✓ Ro5	✓ Clean	`COc1cccc(COC(=O)C2=C(C)NC(=O)NC2c2ccccc2)c1`
CHEMBL3959979	Q63008	7.30	358.4 Da LogP 3.13 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2cccs2)cc1`
CHEMBL3920002	Q63008	7.24	297.3 Da LogP 3.98 TPSA 34.2	✓ Ro5	✓ Clean	`COc1ccc(F)c(C2OCCc3c2[nH]c2ccccc32)c1`
CHEMBL1702545	Q63008	7.19	370.4 Da LogP 3.21 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccccc2F)cc1`
CHEMBL3957039	Q63008	7.19	380.4 Da LogP 3.75 TPSA 59.1	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)N(C)C(=O)N(C)C2c2ccccc2)c…`
CHEMBL2333505	Q63008	7.16	352.4 Da LogP 3.07 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccccc2)cc1`
CHEMBL3952962	Q63008	7.16	366.4 Da LogP 3.46 TPSA 76.7	✓ Ro5	✓ Clean	`CCC1=C(C(=O)OCc2ccc(OC)cc2)C(c2ccccc2)NC(=O)N1`
CHEMBL2333503	Q63008	7.14	370.4 Da LogP 2.72 TPSA 90.2	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccco2)NC(=O)N1C`
CHEMBL2333515	Q63008	7.12	356.4 Da LogP 3.00 TPSA 81.0	✓ Ro5	✓ Clean	`COc1cccc(COC(=O)C2=C(C)N(C)C(=O)NC2c2ccco2)c1`
CHEMBL3894096	Q63008	7.12	366.4 Da LogP 3.41 TPSA 67.9	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)N(C)C(=O)NC2c2ccccc2)cc1`
CHEMBL3915394	Q63008	7.12	370.4 Da LogP 3.21 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2cccc(F)c2)cc1`
CHEMBL3985413	Q63008	7.11	365.4 Da LogP 2.36 TPSA 88.7	✓ Ro5	✓ Clean	`CC1=C(C(=O)NCc2ccc3c(c2)OCO3)C(c2ccccc2)NC(=O)N1`
CHEMBL1365550	Q63008	7.10	366.4 Da LogP 2.79 TPSA 85.9	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccccc2)NC(=O)N1`
CHEMBL1489246	Q63008	7.05	352.4 Da LogP 3.07 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccccc2)cc1`
CHEMBL2333512	Q63008	7.05	356.4 Da LogP 3.00 TPSA 81.0	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)N(C)C(=O)NC2c2ccco2)cc1`
CHEMBL3898213	Q63008	7.05	356.4 Da LogP 2.97 TPSA 89.8	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccc(C)o2)cc1`
CHEMBL3959729	Q63008	7.02	368.5 Da LogP 3.23 TPSA 59.6	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=S)NC2c2ccccc2)cc1`
CHEMBL1644700	Q63008	7.00	122.4 Da LogP -7.75 TPSA 92.2	✓ Ro5	✓ Clean	`[Na+].[O-][Cl+3]([O-])([O-])[O-]`
CHEMBL3976335	Q63008	7.00	386.8 Da LogP 3.72 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2cccc(Cl)c2)cc1`
CHEMBL1161634	Q63008	6.85	100.5 Da LogP -4.12 TPSA 89.4	✓ Ro5	✓ Clean	`[O-][Cl+3]([O-])([O-])O`
CHEMBL3905478	Q63008	6.85	310.4 Da LogP 4.45 TPSA 58.9	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(C2SCCc3c2[nH]c2ccccc32)c1`
CHEMBL3917239	Q63008	6.85	283.8 Da LogP 4.48 TPSA 25.0	✓ Ro5	✓ Clean	`Clc1cccc(C2OCCc3c2[nH]c2ccccc32)c1`
CHEMBL1541261	Q63008	6.82	370.4 Da LogP 3.21 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccc(F)cc2)cc1`
CHEMBL3891304	Q63008	6.82	434.5 Da LogP 4.35 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(Cc3cccs3)NC(=O)NC2c2ccccc2)…`
CHEMBL3940879	Q63008	6.77	285.3 Da LogP 4.11 TPSA 25.0	✓ Ro5	✓ Clean	`Fc1ccc(F)c(C2OCCc3c2[nH]c2ccccc32)c1`
CHEMBL3954902	Q63008	6.77	328.2 Da LogP 4.59 TPSA 25.0	✓ Ro5	✓ Clean	`Brc1cccc(C2OCCc3c2[nH]c2ccccc32)c1`
CHEMBL277597	Q63008	6.72	322.4 Da LogP 3.06 TPSA 67.4	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2)NC(=O)N1`
CHEMBL3895780	Q63008	6.70	294.3 Da LogP 3.58 TPSA 68.3	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(C2NCCc3c2oc2ccccc32)c1`
CHEMBL3957527	Q63008	6.70	301.7 Da LogP 4.62 TPSA 25.0	✓ Ro5	✓ Clean	`Fc1ccc(C2OCCc3c2[nH]c2ccccc32)cc1Cl`
CHEMBL3969249	Q63008	6.70	340.4 Da LogP 3.20 TPSA 67.4	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc(F)cc2)C(c2ccccc2)NC(=O)N1`
CHEMBL3897972	Q63008	6.60	428.5 Da LogP 4.29 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(Cc3ccccc3)NC(=O)NC2c2ccccc2…`
CHEMBL3905375	Q63008	6.60	336.4 Da LogP 3.37 TPSA 67.4	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccccc2C)C(c2ccccc2)NC(=O)N1`
CHEMBL3905889	Q63008	6.52	293.3 Da LogP 3.31 TPSA 71.0	✓ Ro5	Alert	`O=[N+]([O-])c1cccc(C2NCCc3c2[nH]c2ccccc32)c1`
CHEMBL3966686	Q63008	6.52	356.8 Da LogP 3.71 TPSA 67.4	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc(Cl)cc2)C(c2ccccc2)NC(=O)N1`
CHEMBL1588586	Q63008	6.46	431.3 Da LogP 3.83 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2cccc(Br)c2)cc1`
CHEMBL3893753	Q63008	6.46	408.5 Da LogP 4.63 TPSA 76.7	✓ Ro5	✓ Clean	`CCCCCC1=C(C(=O)OCc2ccc(OC)cc2)C(c2ccccc2)NC(=O)…`
CHEMBL3920461	Q63008	6.46	356.8 Da LogP 3.71 TPSA 67.4	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccccc2Cl)C(c2ccccc2)NC(=O)N1`
CHEMBL2333517	Q63008	6.40	372.4 Da LogP 2.67 TPSA 99.0	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccco2)cc1OC`
CHEMBL3907206	Q63008	6.40	327.2 Da LogP 4.17 TPSA 27.8	✓ Ro5	Alert	`Brc1cccc(C2NCCc3c2[nH]c2ccccc32)c1`
CHEMBL3960716	Q63008	6.40	290.1 Da LogP 0.32 TPSA 9.2	✓ Ro5	✓ Clean	`F[B-](F)(F)c1ccc(OCc2ccccc2)cc1.[K+]`
CHEMBL3907771	Q63008	6.30	444.5 Da LogP 4.13 TPSA 85.9	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(COc3ccccc3)NC(=O)NC2c2ccccc…`
CHEMBL3890967	Q63008	6.26	394.5 Da LogP 4.09 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(CC(C)C)NC(=O)NC2c2ccccc2)cc1`
CHEMBL3945731	Q63008	6.26	420.5 Da LogP 4.27 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(c3cccs3)NC(=O)NC2c2ccccc2)c…`
CHEMBL2333507	Q63008	6.20	342.4 Da LogP 2.66 TPSA 89.8	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccco2)cc1`
CHEMBL2333510	Q63008	6.20	384.4 Da LogP 3.06 TPSA 81.5	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@H](c2ccco2)N(C)…`
CHEMBL1789400	Q63008	6.12	86.8 Da LogP 1.30 TPSA 0.0	✓ Ro5	✓ Clean	`F[B-](F)(F)F`
CHEMBL3976099	Q63008	6.12	316.4 Da LogP 2.10 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)NC2C2CC2)cc1`
CHEMBL3974084	Q63008	6.07	420.5 Da LogP 4.63 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C3CCCCC3)NC(=O)NC2c2ccccc2)…`
CHEMBL3976525	Q63008	6.02	414.5 Da LogP 4.20 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(c3ccccc3)NC(=O)NC2c2ccccc2)…`
CHEMBL2333518	Q63008	6.00	386.4 Da LogP 3.01 TPSA 90.2	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)N(C)C(=O)NC2c2ccco2)cc1OC`

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…`
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`
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(…`
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`
ZINC1453837	0.849	394.4 Da LogP 3.35 TPSA 85.9	✓ Ro5	✓ Clean	`CCc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCc2ccc3c(c2)…`
ZINC1453838	0.849	394.4 Da LogP 3.35 TPSA 85.9	✓ Ro5	✓ Clean	`CCc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OCc2ccc3c(c2)O…`
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…`
ZINC109956	0.826	322.4 Da LogP 3.06 TPSA 67.4	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2)NC(=O)N1`
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`
ZINC1189924	0.824	354.4 Da LogP 3.51 TPSA 67.4	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc(C)cc2)[C@@H](c2ccccc2F)NC(=O…`
ZINC4121955	0.824	354.4 Da LogP 3.51 TPSA 67.4	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc(C)cc2)[C@H](c2ccccc2F)NC(=O)…`
ZINC1189277	0.820	386.8 Da LogP 3.72 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(Cl)cc…`
ZINC844508	0.820	370.4 Da LogP 3.21 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(F)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.