Protein profile

PA0287

3-guanidinopropionate transporter

Genome: NC_002516.2

Gene: gpuP PA0287 Structure source: AlphaFold UniProt Q9I6K3

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Amino acids 461

Annotations 7

Features 50

PDB binders 0

Druggability 0.949

Overview

Basic information about this protein and its source genome.

Accession: PA0287
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: gpuP PA0287
Status: annotated
Amino acids: 461
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: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: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. GO:0046942 The directed movement of carboxylic acids into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore. Carboxylic acids are organic acids containing one or more carboxyl (COOH) groups or anions (COO-). 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: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 (%): 25.7
Human E-value: 5.68e-15
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 0.949

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

7 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: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: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.
GO:0046942 The directed movement of carboxylic acids into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore. Carboxylic acids are organic acids containing one or more carboxyl (COOH) groups or anions (COO-).
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:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.

Sequence Features

Domain/signature hits from InterPro and related databases.

50 records

Show feature table

Start	End	DB	Term	Name
5	453	PANTHER	PTHR48086	SODIUM/PROLINE SYMPORTER-RELATED
96	115	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
399	404	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
333	352	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
150	170	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
353	375	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
308	332	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
177	196	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
379	398	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
42	64	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
24	42	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
3	454	CDD	cd11479	SLC5sbd_u3
353	373	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
395	415	ProSitePatterns	PS00457	Sodium:solute symporter family signature 2.
395	415	InterPro	IPR018212	Sodium/solute symporter, conserved site
32	413	Pfam	PF00474	Sodium:solute symporter family
32	413	InterPro	IPR001734	Sodium/solute symporter
197	215	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
68	90	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
216	238	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
284	307	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
451	461	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
432	450	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
374	378	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
139	149	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
21	459	Gene3D	G3DSA:1.20.1730.10	Sodium/glucose cotransporter
21	459	InterPro	IPR038377	Sodium/glucose symporter superfamily
405	427	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
216	238	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
427	431	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
432	449	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	5	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
72	95	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
379	398	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
259	281	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
150	172	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	427	ProSiteProfiles	PS50283	Sodium:solute symporter family profile.
1	427	InterPro	IPR001734	Sodium/solute symporter
118	140	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
171	176	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
239	258	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
6	23	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
5	22	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
67	71	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
43	66	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
116	138	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
310	332	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
405	426	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
179	201	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
259	283	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.

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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 PA0287	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
3				0.949
4				0.713
1				0.416

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.

150 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+]`
CHEMBL1209714	Q9JMD7	8.00	574.4 Da LogP -4.13 TPSA 58.9	1 viol.	✓ Clean	`C[N+]1(C)CCO[C@@](O)(c2ccc(-c3ccc([C@@]4(O)C[N+…`
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…`
CHEMBL4217988	Q9GZV3	7.17	719.8 Da LogP 7.23 TPSA 141.9	2 viol.	✓ Clean	`N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(-c2cccc(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`
CHEMBL3304438	Q9GZV3	7.14	387.5 Da LogP 3.21 TPSA 76.8	✓ Ro5	✓ Clean	`COc1ccc(C(=O)NCc2cc(C(C)C)no2)cc1OC1CCN(C)CC1`
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-]`
CHEMBL1872483	Q9GZV3	7.00	415.5 Da LogP 3.99 TPSA 76.8	✓ Ro5	✓ Clean	`COc1ccc(C(=O)NCc2cc(C(C)C)no2)cc1OC1CCN(C(C)C)C…`
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`
CHEMBL3933906	Q9GZV3	6.57	391.9 Da LogP 3.85 TPSA 67.6	✓ Ro5	✓ Clean	`CC(C)c1cc(CNC(=O)c2ccc(Cl)c(OC3CCN(C)CC3)c2)on1`
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+]`
CHEMBL3899143	Q9GZV3	6.33	375.4 Da LogP 3.34 TPSA 67.6	✓ Ro5	✓ Clean	`CC(C)c1cc(CNC(=O)c2ccc(F)c(OC3CCN(C)CC3)c2)on1`
CHEMBL3907771	Q63008	6.30	444.5 Da LogP 4.13 TPSA 85.9	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(COc3ccccc3)NC(=O)NC2c2ccccc…`
CHEMBL3303792	Q9GZV3	6.28	401.5 Da LogP 3.60 TPSA 76.8	✓ Ro5	✓ Clean	`COc1ccc(C(=O)NCc2cc(C(C)C)no2)cc1OCCN1CCCCC1`
DWT	Q9Y289	6.27	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
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…`
CHEMBL1340914	Q9GZV3	6.22	401.5 Da LogP 3.43 TPSA 76.8	✓ Ro5	✓ Clean	`CCc1cc(CNC(=O)c2ccc(OC)c(OC3CCN(C(C)C)CC3)c2)on1`
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)…`
CHEMBL3959257	Q9GZV3	6.19	357.5 Da LogP 3.20 TPSA 67.6	✓ Ro5	✓ Clean	`CC(C)c1cc(CNC(=O)c2cccc(OC3CCN(C)CC3)c2)on1`
CHEMBL1789400	Q63008	6.12	86.8 Da LogP 1.30 TPSA 0.0	✓ Ro5	✓ Clean	`F[B-](F)(F)F`
CHEMBL1887357	Q9GZV3	6.12	417.6 Da LogP 3.95 TPSA 63.7	✓ Ro5	✓ Clean	`COc1ccc(C(=O)NCc2nc(C)c(C)s2)cc1OC1CCN(C(C)C)CC1`
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)…`
CHEMBL3182315	Q9GZV3	6.04	428.6 Da LogP 3.71 TPSA 68.6	✓ Ro5	✓ Clean	`CCn1nc(C)c(CNC(=O)c2ccc(OC)c(OC3CCN(C(C)C)CC3)c…`
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`
ADN	Q9GZV3	—	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
CHEMBL1082354	Q9GZV3	—	255.3 Da LogP 2.37 TPSA 85.1	✓ Ro5	✓ Clean	`O=C(Nc1ncc([N+](=O)[O-])s1)c1cccs1`
CHEMBL1160544	Q9GZV3	—	323.4 Da LogP 0.87 TPSA 147.3	1 viol.	✓ Clean	`CC(C)(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O`
CHEMBL1172995	Q9GZV3	—	221.3 Da LogP 2.30 TPSA 52.3	✓ Ro5	✓ Clean	`CCOC(=O)c1c(N)ssc1=S`
CHEMBL1184	Q9GZV3	—	181.7 Da LogP -2.74 TPSA 26.3	✓ Ro5	✓ Clean	`CC(=O)OCC[N+](C)(C)C.[Cl-]`
CHEMBL11909	Q9GZV3	—	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O`
CHEMBL119709	Q9GZV3	—	510.3 Da LogP 0.41 TPSA 134.4	1 viol.	✓ Clean	`CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc…`
CHEMBL1200418	Q9GZV3	—	337.8 Da LogP 3.38 TPSA 72.7	✓ Ro5	Alert	`CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1.Cl`
CHEMBL1200885	Q9GZV3	—	330.8 Da LogP 2.83 TPSA 53.9	✓ Ro5	✓ Clean	`Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O.Cl`
CHEMBL1200896	Q9GZV3	—	475.6 Da LogP 0.70 TPSA 184.7	1 viol.	✓ Clean	`CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O…`
CHEMBL1201111	Q9GZV3	—	329.8 Da LogP 3.55 TPSA 39.8	✓ Ro5	✓ Clean	`Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.Cl`
CHEMBL121	O70247	—	357.4 Da LogP 2.49 TPSA 71.5	✓ Ro5	✓ Clean	`CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1`
CHEMBL1255758	Q9GZV3	—	392.5 Da LogP 3.20 TPSA 36.4	✓ Ro5	✓ Clean	`Cl.Clc1cc(I)cc(Cl)c1N=C1NCCN1`
CHEMBL1255831	Q9GZV3	—	305.0 Da LogP -2.37 TPSA 26.3	✓ Ro5	✓ Clean	`C[N+](C)(C)CCOC(=O)CBr.[Br-]`
CHEMBL1256576	Q9GZV3	—	137.6 Da LogP -3.10 TPSA 17.1	✓ Ro5	✓ Clean	`C[N+](C)(C)CC=O.[Cl-]`
CHEMBL1256666	Q9GZV3	—	432.0 Da LogP 4.97 TPSA 57.2	✓ Ro5	✓ Clean	`CCN(CC)CCCCCCCCOC(=O)c1cc(OC)c(OC)c(OC)c1.Cl`
CHEMBL1300090	Q9GZV3	—	392.5 Da LogP 2.84 TPSA 84.5	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)NCC2CCCO2)c1`
CHEMBL1300782	Q9GZV3	—	387.3 Da LogP 4.47 TPSA 41.9	✓ Ro5	✓ Clean	`CCC1=Nc2ccc(Br)cc2C(c2ccccc2)N1CC(=O)OC`
CHEMBL1301350	Q9GZV3	—	340.5 Da LogP 4.55 TPSA 33.7	✓ Ro5	Alert	`COc1cccc(CNc2ccc(N3CCC(C)CC3)cc2)c1OC`
CHEMBL1301979	Q9GZV3	—	286.3 Da LogP 2.93 TPSA 73.3	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(CSc2nnc3ccccn23)cc1`
CHEMBL1322995	Q9GZV3	—	437.9 Da LogP 3.08 TPSA 114.8	✓ Ro5	✓ Clean	`CCc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(C)cc3)ncc2Cl…`
CHEMBL1323071	Q9GZV3	—	498.5 Da LogP 5.74 TPSA 93.2	1 viol.	✓ Clean	`COc1cc(NC(=O)c2csc(-c3ccncc3)n2)cc(C(=O)Nc2cccc…`
CHEMBL595	O70247	—	356.4 Da LogP 3.16 TPSA 68.3	✓ Ro5	✓ Clean	`CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1`

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
ZINC100006357	1.000	280.4 Da LogP 1.96 TPSA 66.8	✓ Ro5	✓ Clean	`C[C@@H]1CCC/C=C\[C@@H]2C[C@@H](O)C[C@@H]2[C@H](…`
ZINC100006366	1.000	280.4 Da LogP 1.96 TPSA 66.8	✓ Ro5	✓ Clean	`C[C@@H]1CCC/C=C\[C@H]2C[C@@H](O)C[C@H]2[C@H](O)…`
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…`
ZINC12111752	1.000	428.6 Da LogP 3.71 TPSA 68.6	✓ Ro5	✓ Clean	`CCn1nc(C)c(CNC(=O)c2ccc(OC)c(OC3CCN(C(C)C)CC3)c…`
ZINC12371944	1.000	280.4 Da LogP 1.96 TPSA 66.8	✓ Ro5	✓ Clean	`C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/…`
ZINC13111092	1.000	410.5 Da LogP 1.52 TPSA 113.3	✓ Ro5	✓ Clean	`C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](O)…`
ZINC136617881	1.000	280.4 Da LogP 1.96 TPSA 66.8	✓ Ro5	✓ Clean	`C[C@@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@@H](O…`
ZINC136617939	1.000	280.4 Da LogP 1.96 TPSA 66.8	✓ Ro5	✓ Clean	`C[C@@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@@H](O…`
ZINC14011238	1.000	280.4 Da LogP 1.96 TPSA 66.8	✓ Ro5	✓ Clean	`C[C@@H]1CCC/C=C/[C@H]2C[C@@H](O)C[C@@H]2[C@@H](…`
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`
ZINC2047403	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O`
ZINC2069563917	1.000	410.5 Da LogP 1.52 TPSA 113.3	✓ Ro5	✓ Clean	`C=C[C@@]1(C)CC(=O)[C@]2(O)[C@](C)(O1)[C@@H](O)[…`
ZINC2169830	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
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`
ZINC2287387	1.000	319.4 Da LogP 2.86 TPSA 72.8	✓ Ro5	Alert	`CC1=CC(=O)C(C(C)C)=C/C1=N/OS(=O)(=O)c1ccccc1`
ZINC239128694	1.000	280.4 Da LogP 1.96 TPSA 66.8	✓ Ro5	✓ Clean	`C[C@@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)…`
ZINC245204996	1.000	280.4 Da LogP 1.96 TPSA 66.8	✓ Ro5	✓ Clean	`C[C@@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)…`
ZINC245253703	1.000	280.4 Da LogP 1.96 TPSA 66.8	✓ Ro5	✓ Clean	`C[C@@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)…`
ZINC254047107	1.000	280.4 Da LogP 1.96 TPSA 66.8	✓ Ro5	✓ Clean	`C[C@H]1CCCC=C[C@@H]2C[C@H](O)C[C@H]2[C@@H](O)C=…`
ZINC33413509	1.000	280.4 Da LogP 1.96 TPSA 66.8	✓ Ro5	✓ Clean	`C[C@H]1CCC/C=C/[C@H]2C[C@H](O)C[C@@H]2[C@H](O)/…`
ZINC33918366	1.000	280.4 Da LogP 1.96 TPSA 66.8	✓ Ro5	✓ Clean	`C[C@@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@@H]2[C@H](O…`
ZINC3830178	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O`
ZINC3830179	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O`
ZINC3978047	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O`
ZINC3978049	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O`
ZINC4048240	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC44790296	1.000	280.4 Da LogP 1.96 TPSA 66.8	✓ Ro5	✓ Clean	`C[C@@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@@H]2[C@@H](…`
ZINC4646783	1.000	322.5 Da LogP 3.55 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(CCC1CCCC1)NCCCNC(=O)CCC1CCCC1`
ZINC494035	1.000	342.4 Da LogP 3.44 TPSA 63.2	✓ Ro5	✓ Clean	`N#CC(C#N)=c1ccc2c(c1)N1C3=C(CCCC3)C[C@H]3CCCC[C…`
ZINC5423875	1.000	284.2 Da LogP 4.68 TPSA 29.1	✓ Ro5	✓ Clean	`CC1(C)CC(=O)C=C(Nc2cccc(Cl)c2Cl)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`
ZINC71766833	1.000	410.5 Da LogP 1.52 TPSA 113.3	✓ Ro5	✓ Clean	`C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](O)…`
ZINC71789625	1.000	280.4 Da LogP 1.96 TPSA 66.8	✓ Ro5	✓ Clean	`C[C@@H]1CCC/C=C\[C@H]2C[C@@H](O)C[C@@H]2[C@H](O…`
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(…`
ZINC8580156	1.000	280.4 Da LogP 1.96 TPSA 66.8	✓ Ro5	✓ Clean	`C[C@@H]1CCC/C=C\[C@@H]2C[C@H](O)C[C@@H]2[C@H](O…`
ZINC8580514	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O`
ZINC895113	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O`
ZINC896706	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O`
ZINC968326	1.000	356.4 Da LogP 3.16 TPSA 68.3	✓ Ro5	✓ Clean	`CCc1ccc(CCOc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc1`
ZINC968327	1.000	356.4 Da LogP 3.16 TPSA 68.3	✓ Ro5	✓ Clean	`CCc1ccc(CCOc2ccc(C[C@H]3SC(=O)NC3=O)cc2)nc1`
ZINC968328	1.000	357.4 Da LogP 2.49 TPSA 71.5	✓ Ro5	✓ Clean	`CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccccn1`
ZINC968330	1.000	357.4 Da LogP 2.49 TPSA 71.5	✓ Ro5	✓ Clean	`CN(CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1ccccn1`
ZINC970363	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O`

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.