Protein profile

VK055_2963

proP proline/betaine MFS transporter

Genome: KpATCC43816

Gene: AIK81548.1 proP Structure source: AlphaFold + ColabFold UniProt A0A0H3GQC8

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Amino acids 500

Annotations 5

Features 60

PDB binders 0

Druggability 0.514

Overview

Basic information about this protein and its source genome.

Accession: VK055_2963
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK81548.1 proP
Status: annotated
Amino acids: 500
Structure source: AlphaFold + ColabFold

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: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: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.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 41.447
DEG E-value: 4.6200000000000006e-129
Localization: CytoplasmicMembrane
ColabFold pLDDT: 83.86

Selected Druggability evidence

AlphaFold / UniProt model

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 0.514

Structure A0A0H3GQC8

Pocket Pocket 35

P2Rank 0.889

Structure A0A0H3GQC8

Pocket Pocket 1

ColabFold model

FPocket 0.962 · Pocket 33

P2Rank 0.959 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 118 / 4744 genomes with a hit

Normalized 0.025

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 GO

Gene Ontology (GO)

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: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: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.

Sequence Features

Domain/signature hits from InterPro and related databases.

60 records

Show feature table

Start	End	DB	Term	Name
279	297	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
33	431	NCBIfam	TIGR00883	metabolite/H+ symporter
33	431	InterPro	IPR004736	MFS transporter, metabolite:H symporter
465	497	SUPERFAMILY	SSF103661	Proline/betaine transporter ProP, C-terminal cytoplasmic domain
465	497	InterPro	IPR036292	Proline/betaine transporter ProP, C-terminal
352	376	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
87	97	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
23	240	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
23	240	InterPro	IPR036259	MFS transporter superfamily
26	443	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
26	443	InterPro	IPR020846	Major facilitator superfamily domain
439	500	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
417	438	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
257	443	FunFam	G3DSA:1.20.1250.20:FF:000051	Proline/glycine betaine transporter
122	146	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
218	259	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
460	494	Coils	Coil	Coil
117	121	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
147	166	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
167	186	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
326	344	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
98	116	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
327	346	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
260	282	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
27	442	CDD	cd17366	MFS_ProP
30	52	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
38	56	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
454	499	Pfam	PF08946	Osmosensory transporter coiled coil
454	499	InterPro	IPR015041	Osmosensory transporter coiled coil
316	326	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
62	86	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
298	315	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
98	117	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	37	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
200	217	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
377	387	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
347	351	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
354	376	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
8	452	PANTHER	PTHR43528	ALPHA-KETOGLUTARATE PERMEASE
389	411	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
315	332	ProSitePatterns	PS00216	Sugar transport proteins signature 1.
315	332	InterPro	IPR005829	Sugar transporter, conserved site
421	438	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
297	319	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
257	445	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
257	445	InterPro	IPR036259	MFS transporter superfamily
23	241	FunFam	G3DSA:1.20.1250.20:FF:000001	Dicarboxylate MFS transporter
24	445	SUPERFAMILY	SSF103473	MFS general substrate transporter
24	445	InterPro	IPR036259	MFS transporter superfamily
121	143	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
57	61	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
260	278	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
187	197	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
388	411	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
412	416	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
198	217	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
163	185	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
28	448	Pfam	PF00083	Sugar (and other) transporter
28	448	InterPro	IPR005828	Major facilitator, sugar transporter-like
67	89	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

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0H3GQC8	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_2963	ColabFold	—	—	full sequence	—	Loaded

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
35				0.514
34				0.509
29				0.035
30				0.002

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	28.46	0.889
2	12.47	0.567
3	4.93	0.183
4	4.36	0.15
5	1.6	0.021

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
33				0.962
31				0.032
32				0.002

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	45.75	0.959
2	9.98	0.461
3	2.86	0.072
4	2.38	0.051
5	2.29	0.047

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.

135 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
4YH	P0A0J7	—	454.6 Da LogP 5.09 TPSA 64.0	1 viol.	✓ Clean	`CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c…`
8PR	P0A0J7	—	329.4 Da LogP 3.33 TPSA 39.7	✓ Ro5	✓ Clean	`c1cc(ccc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)F`
CEL	P0A0J7	—	381.4 Da LogP 3.51 TPSA 78.0	✓ Ro5	✓ Clean	`Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F`
CHEMBL1084589	P0A0J7	—	468.6 Da LogP 4.23 TPSA 91.4	✓ Ro5	Alert	`CCOC(=O)C1=CN(C2CC2)c2c(cc(N)c(N3CCC4=C(C3)/C(=…`
CHEMBL1085319	P0A0J7	—	454.6 Da LogP 3.92 TPSA 91.4	✓ Ro5	Alert	`CCOC(=O)C1=CN(C2CC2)c2cc(N3CCC4=C(C3)/C(=N/O)C(…`
CHEMBL1085320	P0A0J7	—	454.6 Da LogP 3.84 TPSA 80.4	✓ Ro5	Alert	`CCOC(=O)C1=CN(C2CC2)c2cc(N3CCC4=C(C3)/C(=N\OC)C…`
CHEMBL1087296	P0A0J7	—	271.3 Da LogP 2.61 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCC1`
CHEMBL12089	P0A0J7	—	371.8 Da LogP 0.10 TPSA 40.8	✓ Ro5	✓ Clean	`COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl…`
CHEMBL141664	P0A0J7	—	324.4 Da LogP 4.16 TPSA 44.8	✓ Ro5	✓ Clean	`C=CCOc1ccc(C(=O)/C=C/c2cccc(OC)c2OC)cc1`
CHEMBL142493	P0A0J7	—	284.3 Da LogP 3.31 TPSA 55.8	✓ Ro5	✓ Clean	`COc1cccc(/C=C/C(=O)c2ccc(O)cc2)c1OC`
CHEMBL144721	P0A0J7	—	298.3 Da LogP 3.61 TPSA 44.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)c2ccccc2OC)c(OC)c1`
CHEMBL145203	P0A0J7	—	341.4 Da LogP 3.67 TPSA 48.0	✓ Ro5	✓ Clean	`COc1ccc(C(=O)/C=C/c2cccc(N(C)C)c2)c(OC)c1OC`
CHEMBL145666	P0A0J7	—	314.3 Da LogP 3.31 TPSA 65.0	✓ Ro5	✓ Clean	`COc1cc(OC)c(/C=C/C(=O)c2ccc(O)cc2)c(OC)c1`
CHEMBL148216	P0A0J7	—	358.4 Da LogP 3.63 TPSA 63.2	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)c2ccc(OC)c(OC)c2OC)cc(OC)c1`
CHEMBL1630217	P0A0J7	—	622.1 Da LogP 3.75 TPSA 99.7	1 viol.	✓ Clean	`COc1ccc2c(Cc3cccc(-c4cc5cc([N+](=O)[O-])ccc5[nH…`
CHEMBL1630218	P0A0J7	—	622.1 Da LogP 3.75 TPSA 99.7	1 viol.	✓ Clean	`COc1ccc2c(Cc3ccc(-c4cc5cc([N+](=O)[O-])ccc5[nH]…`
CHEMBL1642586	P0A0J7	—	724.7 Da LogP 4.72 TPSA 222.6	3 viol.	✓ Clean	`C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)…`
CHEMBL1651180	P0A0J7	—	378.5 Da LogP 5.41 TPSA 34.6	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN(CC)CC)c3ccccc3n2)cc1`
CHEMBL2048632	P0A0J7	—	452.9 Da LogP 4.88 TPSA 107.1	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2-c2cc…`
CHEMBL2158992	P0A0J7	—	313.4 Da LogP 3.66 TPSA 29.5	✓ Ro5	✓ Clean	`CN(C)CCOc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1`
CHEMBL2158993	P0A0J7	—	385.5 Da LogP 3.55 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(C(=O)/C=C/c2cccc(OCCN(C)C)c2)c(OC)c1OC`
CHEMBL2158994	P0A0J7	—	295.4 Da LogP 3.52 TPSA 29.5	✓ Ro5	✓ Clean	`CN(C)CCOc1ccc(C(=O)/C=C/c2ccccc2)cc1`
CHEMBL2158995	P0A0J7	—	284.3 Da LogP 3.31 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1OC`
CHEMBL2158996	P0A0J7	—	338.4 Da LogP 3.61 TPSA 72.8	✓ Ro5	✓ Clean	`C=CCOc1ccccc1C(=O)/C=C/c1ccc(OCC(=O)O)cc1`
CHEMBL2158997	P0A0J7	—	313.4 Da LogP 3.66 TPSA 29.5	✓ Ro5	✓ Clean	`CN(C)CCOc1ccc(C(=O)/C=C/c2ccccc2F)cc1`
CHEMBL2158998	P0A0J7	—	387.5 Da LogP 5.32 TPSA 38.8	1 viol.	✓ Clean	`CN(C)CCOc1ccc(C(=O)/C=C/c2ccc(Oc3ccccc3)cc2)cc1`
CHEMBL2158999	P0A0J7	—	338.5 Da LogP 3.59 TPSA 32.8	✓ Ro5	Alert	`CN(C)CCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)cc1`
CHEMBL2159000	P0A0J7	—	388.4 Da LogP 4.82 TPSA 61.8	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)c2cccc(OC(=O)c3ccccc3)c2)cc(OC…`
CHEMBL2159001	P0A0J7	—	320.4 Da LogP 3.39 TPSA 53.3	✓ Ro5	✓ Clean	`CN(C)CCOc1ccc(C(=O)/C=C/c2ccc(C#N)cc2)cc1`
CHEMBL2159002	P0A0J7	—	313.4 Da LogP 3.66 TPSA 29.5	✓ Ro5	✓ Clean	`CN(C)CCOc1ccc(C(=O)/C=C/c2cccc(F)c2)cc1`
CHEMBL223643	P0A0J7	—	1111.3 Da LogP 2.34 TPSA 332.4	3 viol.	✓ Clean	`CC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC…`
CHEMBL224214	P0A0J7	—	204.6 Da LogP 2.16 TPSA 72.0	✓ Ro5	Alert	`N#CC(C#N)=NNc1cccc(Cl)c1`
CHEMBL290185	P0A0J7	—	206.2 Da LogP 1.01 TPSA 58.2	✓ Ro5	✓ Clean	`O=C1NC(=O)/C(=C/c2ccc(F)cc2)N1`
CHEMBL328060	P0A0J7	—	494.5 Da LogP 3.47 TPSA 148.1	✓ Ro5	✓ Clean	`COc1cc([C@H]2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc…`
CHEMBL358518	P0A0J7	—	284.3 Da LogP 3.31 TPSA 66.8	✓ Ro5	✓ Clean	`COc1cc(O)cc(C)c1/C=C/C(=O)c1ccc(O)cc1`
CHEMBL3741903	P0A0J7	—	560.7 Da LogP 4.97 TPSA 109.0	1 viol.	✓ Clean	`CCCCC(=O)NC1(CC(=O)NNc2ccccc2)CCN(C(=O)/C=C/C(=…`
CHEMBL4161736	P0A0J7	—	420.6 Da LogP 5.56 TPSA 43.8	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3ccc(OC)cc3n2)cc1`
CHEMBL4162139	P0A0J7	—	420.6 Da LogP 5.56 TPSA 43.8	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3cc(OC)ccc3n2)cc1`
CHEMBL4163342	P0A0J7	—	438.6 Da LogP 5.43 TPSA 53.1	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN(CC)CC)c3c(OC)cc(OC)cc3n2)c…`
CHEMBL4164426	P0A0J7	—	450.6 Da LogP 5.57 TPSA 53.1	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3cc(OC)c(OC)cc3n2)…`
CHEMBL4164737	P0A0J7	—	408.5 Da LogP 5.42 TPSA 43.8	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN(CC)CC)c3cc(OC)ccc3n2)cc1`
CHEMBL4167074	P0A0J7	—	434.6 Da LogP 5.95 TPSA 43.8	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCCCCC3)c3ccc(OC)cc3n2)cc1`
CHEMBL4168315	P0A0J7	—	511.7 Da LogP 5.90 TPSA 47.1	2 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCN(Cc4ccccc4)CC3)c3ccc(OC…`
CHEMBL4168943	P0A0J7	—	438.6 Da LogP 5.43 TPSA 53.1	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN(CC)CC)c3cc(OC)cc(OC)c3n2)c…`
CHEMBL4169246	P0A0J7	—	408.5 Da LogP 5.42 TPSA 43.8	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN(CC)CC)c3c(OC)cccc3n2)cc1`
CHEMBL4169284	P0A0J7	—	450.6 Da LogP 5.57 TPSA 53.1	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3cc(OC)cc(OC)c3n2)…`
CHEMBL4170063	P0A0J7	—	434.6 Da LogP 5.95 TPSA 43.8	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCCCCC3)c3cc(OC)ccc3n2)cc1`
CHEMBL4170066	P0A0J7	—	558.7 Da LogP 6.16 TPSA 71.5	2 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCc4cc(OC)c(OC)cc4C3)c3cc(…`
CHEMBL4171147	P0A0J7	—	558.7 Da LogP 6.16 TPSA 71.5	2 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCc4cc(OC)c(OC)cc4C3)c3cc(…`
CHEMBL4171241	P0A0J7	—	421.5 Da LogP 3.98 TPSA 55.9	✓ Ro5	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCNCC3)c3cccc(OC)c3n2)cc1`
CHEMBL4172225	P0A0J7	—	464.6 Da LogP 5.96 TPSA 53.1	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCCCCC3)c3cc(OC)cc(OC)c3n2…`
CHEMBL4172372	P0A0J7	—	408.5 Da LogP 5.42 TPSA 43.8	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN(CC)CC)c3ccc(OC)cc3n2)cc1`
CHEMBL4172781	P0A0J7	—	421.5 Da LogP 3.98 TPSA 55.9	✓ Ro5	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCNCC3)c3ccc(OC)cc3n2)cc1`
CHEMBL4174957	P0A0J7	—	528.6 Da LogP 6.15 TPSA 62.3	2 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCc4cc(OC)c(OC)cc4C3)c3ccc…`
CHEMBL4175014	P0A0J7	—	558.7 Da LogP 6.16 TPSA 71.5	2 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCc4cc(OC)c(OC)cc4C3)c3c(O…`
CHEMBL4175717	P0A0J7	—	438.6 Da LogP 5.43 TPSA 53.1	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN(CC)CC)c3cc(OC)c(OC)cc3n2)c…`
CHEMBL4176162	P0A0J7	—	394.5 Da LogP 5.03 TPSA 43.8	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCCN(C)C)c3ccc(OC)cc3n2)cc1`
CHEMBL422481	P0A0J7	—	284.3 Da LogP 3.31 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(OC)c(/C=C/C(=O)c2ccc(O)cc2)c1`
CHEMBL434066	P0A0J7	—	284.3 Da LogP 3.31 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)c2ccc(O)cc2)c(OC)c1`
CHEMBL4483762	P0A0J7	—	357.4 Da LogP 2.93 TPSA 65.1	✓ Ro5	✓ Clean	`CCC(/C=C/C(=O)N1CCC[C@@H]1C(=O)OC)=C\c1ccc2c(c1…`
CHEMBL4530442	P0A0J7	—	411.9 Da LogP 3.75 TPSA 75.6	✓ Ro5	✓ Clean	`COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)/C=C/C1=C(Cl)c2…`
CHEMBL463095	P0A0J7	—	298.3 Da LogP 3.62 TPSA 66.8	✓ Ro5	✓ Clean	`COc1c(C)c(O)c(C)c(O)c1C(=O)/C=C/c1ccccc1`
CHEMBL469266	P0A0J7	—	238.2 Da LogP 3.74 TPSA 58.9	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3)cc2c1`
CHEMBL472329	P0A0J7	—	294.4 Da LogP 1.24 TPSA 92.4	✓ Ro5	✓ Clean	`C/C(C=O)=C\CC/C(C)=C/C=C/C(=O)NC[C@H](N)CCO`
CHEMBL4764996	P0A0J7	—	222.2 Da LogP 1.17 TPSA 41.1	✓ Ro5	✓ Clean	`O=C1NC(=S)N/C1=C\c1ccc(F)cc1`
CHEMBL487602	P0A0J7	—	286.5 Da LogP 5.55 TPSA 20.2	1 viol.	✓ Clean	`CC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C`
CHEMBL5180154	P0A0J7	—	442.2 Da LogP 6.17 TPSA 24.4	1 viol.	✓ Clean	`Brc1ccc(C2=NC(c3ccc(Br)cc3)Nc3ccccc32)cc1`
CHEMBL5183287	P0A0J7	—	388.9 Da LogP 5.89 TPSA 24.8	1 viol.	✓ Clean	`C=CCOc1ccc(C2N=C(c3ccccc3)c3cc(Cl)ccc3N2C)cc1`
CHEMBL5184912	P0A0J7	—	326.8 Da LogP 5.03 TPSA 37.5	1 viol.	✓ Clean	`Fc1ccccc1C1=NC(c2ccco2)Nc2ccc(Cl)cc21`
CHEMBL5189886	P0A0J7	—	411.7 Da LogP 6.09 TPSA 15.6	1 viol.	✓ Clean	`CN1c2ccc(Cl)cc2C(c2ccccc2)=NC1c1ccc(Br)cc1`
CHEMBL5195700	P0A0J7	—	284.4 Da LogP 4.65 TPSA 24.4	✓ Ro5	✓ Clean	`c1ccc(C2=NC(c3ccccc3)Nc3ccccc32)cc1`
CHEMBL5197459	P0A0J7	—	344.4 Da LogP 4.67 TPSA 42.8	✓ Ro5	✓ Clean	`COc1ccc(C2N=C(c3ccccc3)c3ccccc3N2)cc1OC`
CHEMBL519793	P0A0J7	—	354.3 Da LogP 3.57 TPSA 84.2	✓ Ro5	✓ Clean	`COc1cc(OC(C)=O)ccc1-c1oc2cc3c(cc2c1C=O)OCO3`
CHEMBL5199021	P0A0J7	—	332.8 Da LogP 5.33 TPSA 15.6	1 viol.	✓ Clean	`CN1c2ccc(Cl)cc2C(c2ccccc2)=NC1c1ccccc1`
CHEMBL520369	P0A0J7	—	494.5 Da LogP 3.47 TPSA 148.1	✓ Ro5	✓ Clean	`COc1cc([C@H]2Oc3c(OC)cc(-c4cc(=O)c5c(O)cc(O)cc5…`
CHEMBL539923	P0A0J7	—	666.5 Da LogP 3.75 TPSA 99.7	1 viol.	✓ Clean	`COc1ccc2c(Cc3ccccc3-c3cc4cc([N+](=O)[O-])ccc4[n…`
CHEMBL5402153	P0A0J7	—	472.5 Da LogP 4.17 TPSA 113.3	✓ Ro5	✓ Clean	`O=C1C=CC[C@@H]([C@H](O)[C@@H](c2ccccc2)c2c(O)cc…`
CHEMBL5409878	P0A0J7	—	472.5 Da LogP 4.17 TPSA 113.3	✓ Ro5	✓ Clean	`O=C1C=CC[C@H]([C@@H](O)[C@H](c2ccccc2)c2c(O)cc3…`
CHEMBL5427043	P0A0J7	—	472.5 Da LogP 4.17 TPSA 113.3	✓ Ro5	✓ Clean	`O=C1C=CC[C@H]([C@@H](O)[C@H](c2ccccc2)c2c(O)cc(…`
CHEMBL5433605	P0A0J7	—	472.5 Da LogP 4.17 TPSA 113.3	✓ Ro5	✓ Clean	`O=C1C=CC[C@@H]([C@@H](O)[C@@H](c2ccccc2)c2c(O)c…`
CHEMBL555456	P0A0J7	—	684.5 Da LogP 3.47 TPSA 109.0	1 viol.	✓ Clean	`COC1=C(OC)c2c[n+]3c(c(OCc4ccccc4-c4cc5cc([N+](=…`
CHEMBL772	P0A0J7	—	608.7 Da LogP 4.17 TPSA 117.8	1 viol.	Alert	`COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4…`
CHEMBL89401	P0A0J7	—	464.4 Da LogP 3.46 TPSA 138.8	✓ Ro5	✓ Clean	`COc1cc([C@H]2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc…`
CHEMBL91638	P0A0J7	—	464.4 Da LogP 3.46 TPSA 138.8	✓ Ro5	✓ Clean	`COc1cc([C@H]2Oc3ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)c…`
Z80	P0A0J7	—	318.9 Da LogP 4.89 TPSA 6.5	✓ Ro5	✓ Clean	`CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl`

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
ZINC12403089	1.000	222.2 Da LogP 1.17 TPSA 41.1	✓ Ro5	✓ Clean	`O=C1NC(=S)N/C1=C\c1ccc(F)cc1`
ZINC1531693	1.000	271.3 Da LogP 2.61 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCC1`
ZINC161387	1.000	204.6 Da LogP 2.16 TPSA 72.0	✓ Ro5	Alert	`N#CC(C#N)=NNc1cccc(Cl)c1`
ZINC24246	1.000	238.2 Da LogP 3.74 TPSA 58.9	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3)cc2c1`
ZINC2570895	1.000	381.4 Da LogP 3.51 TPSA 78.0	✓ Ro5	✓ Clean	`Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)…`
ZINC27552353	1.000	298.3 Da LogP 3.61 TPSA 44.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)c2ccccc2OC)c(OC)c1`
ZINC3881970	1.000	284.3 Da LogP 3.31 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1OC`
ZINC39973	1.000	222.2 Da LogP 1.17 TPSA 41.1	✓ Ro5	✓ Clean	`O=C1NC(=S)N/C1=C/c1ccc(F)cc1`
ZINC44027	1.000	318.9 Da LogP 4.89 TPSA 6.5	✓ Ro5	✓ Clean	`CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21`
ZINC527385	1.000	329.4 Da LogP 3.33 TPSA 39.7	✓ Ro5	✓ Clean	`Fc1ccc([C@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1`
ZINC527386	1.000	329.4 Da LogP 3.33 TPSA 39.7	✓ Ro5	✓ Clean	`Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1`
ZINC527387	1.000	329.4 Da LogP 3.33 TPSA 39.7	✓ Ro5	✓ Clean	`Fc1ccc([C@@H]2CCNC[C@@H]2COc2ccc3c(c2)OCO3)cc1`
ZINC5720288	1.000	284.3 Da LogP 3.31 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(OC)c(/C=C/C(=O)c2ccc(O)cc2)c1`
ZINC7525	1.000	329.4 Da LogP 3.33 TPSA 39.7	✓ Ro5	✓ Clean	`Fc1ccc([C@H]2CCNC[C@@H]2COc2ccc3c(c2)OCO3)cc1`
ZINC3779067	0.978	336.4 Da LogP 3.10 TPSA 40.8	✓ Ro5	✓ Clean	`COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2`
ZINC13536861	0.974	285.3 Da LogP 3.00 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C/C=C\c1ccc2c(c1)OCO2)N1CCCCC1`
ZINC1529772	0.974	285.3 Da LogP 3.00 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1`
ZINC1857743007	0.974	285.3 Da LogP 3.00 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1`
ZINC5368587	0.974	285.3 Da LogP 3.00 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C\C=C/c1ccc2c(c1)OCO2)N1CCCCC1`
ZINC5945454	0.974	285.3 Da LogP 3.00 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C\C=C\c1ccc2c(c1)OCO2)N1CCCCC1`
ZINC12648295	0.936	405.5 Da LogP 4.99 TPSA 39.7	✓ Ro5	✓ Clean	`Fc1ccc(-c2ccc([C@@H]3CCNC[C@H]3COc3ccc4c(c3)OCO…`
ZINC22056448	0.887	440.6 Da LogP 4.79 TPSA 75.0	✓ Ro5	✓ Clean	`COc1cc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)…`
ZINC22056453	0.887	440.6 Da LogP 4.79 TPSA 75.0	✓ Ro5	✓ Clean	`COc1cc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C…`
ZINC32272342	0.887	440.6 Da LogP 4.79 TPSA 75.0	✓ Ro5	✓ Clean	`COc1cc([C@](C#N)(CCCN(C)CCc2ccc(OC)c(OC)c2)C(C)…`
ZINC32272344	0.887	440.6 Da LogP 4.79 TPSA 75.0	✓ Ro5	✓ Clean	`COc1cc([C@@](C#N)(CCCN(C)CCc2ccc(OC)c(OC)c2)C(C…`
ZINC65739555	0.878	440.6 Da LogP 4.70 TPSA 64.0	✓ Ro5	✓ Clean	`COc1ccc(CCN(C)CC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)…`
ZINC65739557	0.878	440.6 Da LogP 4.70 TPSA 64.0	✓ Ro5	✓ Clean	`COc1ccc(CCN(C)CC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C…`
ZINC5443421	0.865	298.3 Da LogP 3.61 TPSA 44.8	✓ Ro5	✓ Clean	`COc1ccc(C(=O)/C=C/c2cc(OC)ccc2OC)cc1`
ZINC406217	0.850	318.9 Da LogP 4.89 TPSA 6.5	✓ Ro5	✓ Clean	`CN(C)CCCN1c2ccccc2Sc2cc(Cl)ccc21`
ZINC38725165	0.837	395.4 Da LogP 3.82 TPSA 78.0	✓ Ro5	✓ Clean	`Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)…`
ZINC4252582	0.825	284.3 Da LogP 3.31 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)c2ccccc2O)c(OC)c1`
ZINC4887085	0.825	284.3 Da LogP 3.31 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C\C(=O)c2ccccc2O)c(OC)c1`
ZINC68185	0.825	245.3 Da LogP 2.05 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccc2c(c1)OCO2)N1CCCC1`
ZINC59807443	0.816	341.4 Da LogP 3.20 TPSA 49.0	✓ Ro5	✓ Clean	`COc1ccc([C@H]2CCNC[C@@H]2COc2ccc3c(c2)OCO3)cc1`
ZINC65739633	0.816	341.4 Da LogP 3.20 TPSA 49.0	✓ Ro5	✓ Clean	`COc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1`
ZINC3997984	0.816	328.4 Da LogP 3.62 TPSA 54.0	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)c2ccc(OC)cc2OC)c(OC)c1`
ZINC6897536	0.816	270.3 Da LogP 3.00 TPSA 66.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1O`
ZINC1678575	0.814	428.5 Da LogP 2.93 TPSA 73.0	✓ Ro5	Alert	`COC(=O)[C@H]1[C@@H](OC)[C@@H](OC)C[C@H]2CN3CCc4…`
ZINC169302393	0.814	428.5 Da LogP 2.93 TPSA 73.0	✓ Ro5	Alert	`COC(=O)[C@@H]1[C@@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5…`
ZINC247929737	0.814	428.5 Da LogP 2.93 TPSA 73.0	✓ Ro5	Alert	`COC(=O)[C@H]1[C@H](OC)[C@H](OC)C[C@H]2CN3CCc4c(…`
ZINC247929739	0.814	428.5 Da LogP 2.93 TPSA 73.0	✓ Ro5	Alert	`COC(=O)[C@H]1[C@H](OC)[C@@H](OC)C[C@H]2CN3CCc4c…`
ZINC4213849	0.814	428.5 Da LogP 2.93 TPSA 73.0	✓ Ro5	Alert	`COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4…`
ZINC5063186	0.814	428.5 Da LogP 2.93 TPSA 73.0	✓ Ro5	Alert	`COC(=O)[C@@H]1[C@@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5…`
ZINC5063187	0.814	428.5 Da LogP 2.93 TPSA 73.0	✓ Ro5	Alert	`COC(=O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c…`
ZINC3814698	0.814	385.3 Da LogP 3.34 TPSA 78.0	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)…`
ZINC22055494	0.813	311.4 Da LogP 3.19 TPSA 39.7	✓ Ro5	✓ Clean	`c1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1`
ZINC4802487	0.806	328.4 Da LogP 3.62 TPSA 54.0	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1OC`
ZINC5160811	0.806	328.4 Da LogP 3.62 TPSA 54.0	✓ Ro5	✓ Clean	`COc1ccc(/C=C\C(=O)c2ccc(OC)c(OC)c2)cc1OC`
ZINC6338457	0.805	298.3 Da LogP 3.70 TPSA 55.8	✓ Ro5	✓ Clean	`CCOc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1OC`
ZINC8322506	0.805	282.3 Da LogP 3.91 TPSA 35.5	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)c2ccccc2C)c(OC)c1`

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.