Protein profile

PA1418

sodium:solute symport protein

Genome: NC_002516.2

Gene: PA1418 Structure source: AlphaFold UniProt Q9I3S6

Export view

Amino acids 463

Annotations 5

Features 48

PDB binders 0

Druggability 0.878

Overview

Basic information about this protein and its source genome.

Accession: PA1418
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA1418
Status: annotated
Amino acids: 463
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: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.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 27.193
Human E-value: 1.44e-10
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 0.878

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: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: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.

48 records

Show feature table

Start	End	DB	Term	Name
96	115	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
257	279	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
32	416	Pfam	PF00474	Sodium:solute symporter family
32	416	InterPro	IPR001734	Sodium/solute symporter
408	429	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
378	382	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
25	462	Gene3D	G3DSA:1.20.1730.10	Sodium/glucose cotransporter
25	462	InterPro	IPR038377	Sodium/glucose symporter superfamily
308	337	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.
402	407	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
383	401	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
216	237	Phobius	TRANSMEMBRANE	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.
280	307	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
177	196	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
138	142	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
197	215	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
430	434	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
309	331	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
454	463	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
1	430	ProSiteProfiles	PS50283	Sodium:solute symporter family profile.
1	430	InterPro	IPR001734	Sodium/solute symporter
216	238	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
116	137	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
435	453	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
5	456	PANTHER	PTHR48086	SODIUM/PROLINE SYMPORTER-RELATED
408	425	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
352	374	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.
238	257	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
72	95	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
3	457	CDD	cd11479	SLC5sbd_u3
143	165	Phobius	TRANSMEMBRANE	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.
118	140	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
379	401	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
435	452	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
69	91	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
6	23	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
357	377	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.
338	356	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
166	176	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
258	279	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 PA1418	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
5				0.878
8				0.471
12				0.375
10				0.297

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+…`
CHEMBL1209654	Q8BGY9	7.70	410.0 Da LogP 1.65 TPSA 27.7	✓ Ro5	✓ Clean	`CCCCC[N+]1(CCC#Cc2cc(OC)c(OC)c(OC)c2)CCCCC1.[Cl…`
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`
CHEMBL1209507	Q8BGY9	7.30	351.9 Da LogP -0.30 TPSA 27.7	✓ Ro5	✓ Clean	`COc1cc(C#CCC[N+]23CCC(CC2)C3)cc(OC)c1OC.[Cl-]`
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`
CHEMBL1209508	Q8BGY9	7.05	365.9 Da LogP 0.09 TPSA 27.7	✓ Ro5	✓ Clean	`COc1cc(C#CCC[N+]23CCC(CC2)CC3)cc(OC)c1OC.[Cl-]`
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`
CHEMBL1209577	Q8BGY9	6.74	367.9 Da LogP 0.48 TPSA 27.7	✓ Ro5	✓ Clean	`CC[N+]1(CCC#Cc2cc(OC)c(OC)c(OC)c2)CCCCC1.[Cl-]`
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`
CHEMBL1209578	Q8BGY9	6.70	353.9 Da LogP 0.09 TPSA 27.7	✓ Ro5	✓ Clean	`CC[N+]1(CCC#Cc2cc(OC)c(OC)c(OC)c2)CCCC1.[Cl-]`
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`
CHEMBL1209579	Q8BGY9	6.64	452.1 Da LogP 2.82 TPSA 27.7	✓ Ro5	✓ Clean	`CCCCCCCC[N+]1(CCC#Cc2cc(OC)c(OC)c(OC)c2)CCCCC1.…`
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…`
CHEMBL1209581	Q8BGY9	6.28	175.7 Da LogP -2.57 TPSA 17.1	✓ Ro5	✓ Clean	`C[N+]12CCC(CC1)C(=O)C2.[Cl-]`
CHEMBL3303792	Q9GZV3	6.28	401.5 Da LogP 3.60 TPSA 76.8	✓ Ro5	✓ Clean	`COc1ccc(C(=O)NCc2cc(C(C)C)no2)cc1OCCN1CCCCC1`
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`
CHEMBL3891511	Q9QXI6	6.22	458.8 Da LogP 1.24 TPSA 108.6	✓ Ro5	✓ Clean	`COc1ccc(Cc2cc([C@@]34OC[C@@](CO)(O3)[C@@H](O)[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)…`
CHEMBL1209713	Q8BGY9	6.19	191.7 Da LogP -2.39 TPSA 20.2	✓ Ro5	✓ Clean	`OCC[N+]12CCC(CC1)CC2.[Cl-]`
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`
CHEMBL282468	Q8BGY9	6.17	139.6 Da LogP -3.31 TPSA 20.2	✓ Ro5	✓ Clean	`C[N+](C)(C)CCO.[Cl-]`
CHEMBL1209653	Q8BGY9	6.15	355.9 Da LogP 0.33 TPSA 27.7	✓ Ro5	✓ Clean	`CC[N+](CC)(CC)CCC#Cc1cc(OC)c(OC)c(OC)c1.[Cl-]`
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…`
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`
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-]`
CHEMBL1321740	Q9GZV3	—	365.5 Da LogP 3.14 TPSA 64.0	✓ Ro5	✓ Clean	`O=C(CSc1nc2ccccc2c(=O)n1C1CC1)NCc1ccccc1`

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
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)…`
ZINC100126331	1.000	221.3 Da LogP 2.30 TPSA 52.3	✓ Ro5	✓ Clean	`CCOC(=O)c1c(N)ssc1=S`
ZINC100151367	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)/…`
ZINC12377501	1.000	307.4 Da LogP 1.30 TPSA 73.8	✓ Ro5	✓ Clean	`CCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC(C)C`
ZINC13108431	1.000	373.2 Da LogP 3.53 TPSA 108.4	✓ Ro5	Alert	`N#C/C(=N\Nc1cccc([N+](=O)[O-])c1)C(=O)c1ccc(Br)…`
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…`
ZINC1536	1.000	266.3 Da LogP 4.22 TPSA 40.5	✓ Ro5	✓ Clean	`C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1`
ZINC169328545	1.000	387.5 Da LogP 3.21 TPSA 76.8	✓ Ro5	✓ Clean	`COc1ccc(C(=O)NCc2cc(C(C)C)no2)cc1OC1CCN(C)CC1`
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`
ZINC19838703	1.000	444.6 Da LogP 4.04 TPSA 42.1	✓ Ro5	✓ Clean	`Cc1ccc(-n2cc(CN3CCN(Cc4nccn4C)CC3)c(-c3ccc(F)cc…`
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`
ZINC2047673	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)…`
ZINC2440587	1.000	403.6 Da LogP 3.95 TPSA 47.2	✓ Ro5	✓ Clean	`CN(C)CCCn1c(=O)n(C2CCCCC2)c(=O)c2c3c(sc21)CCCCC3`
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)…`
ZINC254076741	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)…`
ZINC261128191	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=CC…`
ZINC3201876	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`
ZINC3201878	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]…`
ZINC32964501	1.000	427.5 Da LogP 2.72 TPSA 107.9	✓ Ro5	Alert	`Cc1cccc(C)c1-n1cccc1/C=C1/C(=N)N2C(=NC1=O)SN=C2…`
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)/…`
ZINC3947487	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)…`
ZINC3978048	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](…`
ZINC494032	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[…`
ZINC494033	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…`
ZINC494034	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[…`
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`
ZINC5686270	1.000	218.3 Da LogP 2.76 TPSA 50.4	✓ Ro5	✓ Clean	`CCCc1cc(O)c2c(C)cc(=O)oc2c1`
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`
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…`
ZINC9109741	1.000	410.8 Da LogP 2.82 TPSA 116.9	✓ Ro5	Alert	`O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1coc2ccc(O…`

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.