Protein profile

PA1282

major facilitator superfamily transporter

Genome: NC_002516.2

Gene: PA1282 Structure source: AlphaFold UniProt Q9I462

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Amino acids 501

Annotations 4

Features 58

PDB binders 0

Druggability 0.919

Overview

Basic information about this protein and its source genome.

Accession: PA1282
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA1282
Status: annotated
Amino acids: 501
Structure source: AlphaFold

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. 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: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.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 31.313
Human E-value: 1.93e-06
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 0.919

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
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: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.

Sequence Features

Domain/signature hits from InterPro and related databases.

58 records

Show feature table

Start	End	DB	Term	Name
75	94	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
7	31	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
13	446	CDD	cd17321	MFS_MMR_MDR_like
15	404	Pfam	PF07690	Major Facilitator Superfamily
15	404	InterPro	IPR011701	Major facilitator superfamily
3	488	SUPERFAMILY	SSF103473	MFS general substrate transporter
3	488	InterPro	IPR036259	MFS transporter superfamily
184	194	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
356	378	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
263	285	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
243	262	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
349	353	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
154	158	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
485	501	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
465	484	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
380	398	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
256	492	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
256	492	InterPro	IPR036259	MFS transporter superfamily
75	94	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
67	74	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
323	328	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
399	418	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
46	68	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
224	242	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
464	484	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
226	242	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
329	351	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
329	348	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
215	225	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
195	214	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
300	322	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
32	45	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
9	31	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
285	298	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
399	418	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
4	492	PANTHER	PTHR42718	MAJOR FACILITATOR SUPERFAMILY MULTIDRUG TRANSPORTER MFSC
46	66	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
134	158	PRINTS	PR01036	Tetracycline resistance protein TetB signature
72	94	PRINTS	PR01036	Tetracycline resistance protein TetB signature
395	414	PRINTS	PR01036	Tetracycline resistance protein TetB signature
298	322	PRINTS	PR01036	Tetracycline resistance protein TetB signature
159	183	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
95	99	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
122	132	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
9	491	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
9	491	InterPro	IPR020846	Major facilitator superfamily domain
419	463	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
160	182	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
263	284	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
9	214	Gene3D	G3DSA:1.20.1720.10	Multidrug resistance protein D
1	6	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
299	322	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
354	379	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
134	156	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
100	121	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
99	121	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
195	214	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
133	153	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

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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 PA1282	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
1				0.919

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
CHEMBL87381	P81721	10.89	322.5 Da LogP 2.98 TPSA 49.5	✓ Ro5	✓ Clean	`Nc1cccc2c1C[C@@H](N1CCC(c3ccccc3)CC1)[C@H](O)C2`
CHEMBL86366	P81721	10.30	476.4 Da LogP 4.11 TPSA 26.7	✓ Ro5	✓ Clean	`O[C@@H]1CCN(Cc2ccc(I)cc2)C[C@H]1N1CCC(c2ccccc2)…`
CHEMBL87379	P81721	10.26	307.4 Da LogP 3.39 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(c2ccccc2)CC1`
CHEMBL50880	P81721	10.20	476.4 Da LogP 4.11 TPSA 26.7	✓ Ro5	✓ Clean	`O[C@@H]1CCN(Cc2cccc(I)c2)C[C@H]1N1CCC(c2ccccc2)…`
CHEMBL87595	P81721	9.92	331.5 Da LogP 3.58 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1Cc2ccccc2C[C@H]1N1CCC2(C=Cc3ccccc32)CC1`
CHEMBL313710	P81721	9.83	476.4 Da LogP 4.11 TPSA 26.7	✓ Ro5	✓ Clean	`O[C@@H]1CCN(Cc2ccccc2I)C[C@H]1N1CCC(c2ccccc2)CC1`
CHEMBL314848	P81721	9.67	410.4 Da LogP 4.34 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1Cc2ccccc2C[C@H]1N1CCC2(C=Cc3c(Br)cccc32…`
CHEMBL87693	P81721	9.61	392.5 Da LogP 3.82 TPSA 26.7	✓ Ro5	✓ Clean	`O[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1N1CCC2(C=Cc3ccc…`
CHEMBL86983	P81721	9.58	500.4 Da LogP 4.29 TPSA 26.7	1 viol.	✓ Clean	`O[C@@H]1CCN(Cc2cccc(I)c2)C[C@H]1N1CCC2(C=Cc3ccc…`
CHEMBL431223	P81721	9.57	410.4 Da LogP 4.34 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1Cc2ccccc2C[C@H]1N1CCC2(C=Cc3cc(Br)ccc32…`
CHEMBL264437	P81721	9.47	257.4 Da LogP 2.95 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1CC=CC[C@H]1N1CCC(c2ccccc2)CC1`
CHEMBL87414	P81721	9.44	394.5 Da LogP 3.74 TPSA 26.7	✓ Ro5	✓ Clean	`O[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1N1CCC2(CCc3cccc…`
CHEMBL87594	P81721	9.44	333.5 Da LogP 3.49 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1Cc2ccccc2C[C@H]1N1CCC2(CCc3ccccc32)CC1`
CHEMBL1204042	P81721	9.39	471.8 Da LogP 3.94 TPSA 66.6	✓ Ro5	✓ Clean	`Cl.Nc1cccc2c1C[C@@H](N1CCC(C(=O)c3ccc(Br)s3)CC1…`
CHEMBL406130	P81721	9.39	410.4 Da LogP 4.30 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1Cc2ccccc2C[C@H]1N1CCC2(CC1)C(Br)=Cc1ccc…`
CHEMBL1204040	P81721	9.28	465.8 Da LogP 3.88 TPSA 66.6	✓ Ro5	✓ Clean	`Cl.Nc1cccc2c1C[C@@H](N1CCC(C(=O)c3ccc(Br)cc3)CC…`
CHEMBL1204037	P81721	9.27	456.8 Da LogP 4.36 TPSA 40.5	✓ Ro5	✓ Clean	`Cl.O=C(c1ccc(Br)s1)C1CCN([C@@H]2Cc3ccccc3C[C@H]…`
CHEMBL87232	P81721	9.20	516.5 Da LogP 4.60 TPSA 26.7	1 viol.	✓ Clean	`O[C@@H]1CCN(Cc2ccc(I)cc2)C[C@H]1N1CCC2(CCCc3ccc…`
CHEMBL1204038	P81721	9.18	503.8 Da LogP 4.20 TPSA 40.5	1 viol.	✓ Clean	`Cl.O=C(c1ccc(I)s1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2…`
CHEMBL314170	P81721	9.18	502.4 Da LogP 4.21 TPSA 26.7	1 viol.	✓ Clean	`O[C@@H]1CCN(Cc2cccc(I)c2)C[C@H]1N1CCC2(CCc3cccc…`
CHEMBL88046	P81721	9.12	500.4 Da LogP 4.29 TPSA 26.7	1 viol.	✓ Clean	`O[C@@H]1CCN(Cc2ccc(I)cc2)C[C@H]1N1CCC2(C=Cc3ccc…`
CHEMBL314687	P81721	9.10	502.4 Da LogP 4.21 TPSA 26.7	1 viol.	✓ Clean	`O[C@@H]1CCN(Cc2ccc(I)cc2)C[C@H]1N1CCC2(CCc3cccc…`
CHEMBL87214	P81721	9.10	500.4 Da LogP 4.29 TPSA 26.7	1 viol.	✓ Clean	`O[C@@H]1CCN(Cc2ccccc2I)C[C@H]1N1CCC2(C=Cc3ccccc…`
CHEMBL315226	P81721	9.07	516.5 Da LogP 4.60 TPSA 26.7	1 viol.	✓ Clean	`O[C@@H]1CCN(Cc2cccc(I)c2)C[C@H]1N1CCC2(CCCc3ccc…`
CHEMBL431413	P81721	9.01	502.4 Da LogP 4.21 TPSA 26.7	1 viol.	✓ Clean	`O[C@@H]1CCN(Cc2ccccc2I)C[C@H]1N1CCC2(CCc3ccccc3…`
CHEMBL20730	P81721	9.00	259.4 Da LogP 3.17 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1CCCC[C@H]1N1CCC(c2ccccc2)CC1`
CHEMBL1204029	P81721	8.86	462.0 Da LogP 4.78 TPSA 40.5	✓ Ro5	✓ Clean	`Cl.O=C(Cc1ccccc1)C1(c2ccccc2)CCN([C@@H]2Cc3cccc…`
CHEMBL424241	P81721	8.85	410.4 Da LogP 4.34 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1Cc2ccccc2C[C@H]1N1CCC2(C=Cc3ccc(Br)cc32…`
CHEMBL1204027	P81721	8.79	448.0 Da LogP 4.85 TPSA 40.5	✓ Ro5	✓ Clean	`Cl.O=C(c1ccccc1)C1(c2ccccc2)CCN([C@@H]2Cc3ccccc…`
CHEMBL772	Q8BRU6	8.75	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…`
CHEMBL1204028	P81721	8.74	466.0 Da LogP 4.99 TPSA 40.5	✓ Ro5	✓ Clean	`Cl.O=C(c1ccc(F)cc1)C1(c2ccccc2)CCN([C@@H]2Cc3cc…`
CHEMBL1204047	P81721	8.68	455.0 Da LogP 4.05 TPSA 43.8	✓ Ro5	✓ Clean	`Cl.O=C(C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1)N1CCC…`
CHEMBL1204049	P81721	8.68	470.1 Da LogP 2.99 TPSA 47.0	✓ Ro5	✓ Clean	`Cl.O=C(C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1)N1CCN…`
CHEMBL1204039	P81721	8.62	404.9 Da LogP 3.25 TPSA 66.6	✓ Ro5	✓ Clean	`Cl.Nc1cccc2c1C[C@@H](N1CCC(C(=O)c3ccc(F)cc3)CC1…`
CHEMBL1204048	P81721	8.62	469.1 Da LogP 4.13 TPSA 43.8	✓ Ro5	✓ Clean	`Cl.O=C(C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1)N1CCC…`
CHEMBL86816	P81721	8.58	408.6 Da LogP 4.13 TPSA 26.7	✓ Ro5	✓ Clean	`O[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1N1CCC2(CCCc3ccc…`
CHEMBL473129	P81721	8.57	353.4 Da LogP 3.25 TPSA 40.5	✓ Ro5	✓ Clean	`O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)…`
CHEMBL4205254	Q8BRU6	8.47	439.5 Da LogP 2.50 TPSA 84.4	✓ Ro5	✓ Clean	`CCOC(=O)C1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CCC1c1cc…`
CHEMBL4202787	Q8BRU6	8.46	439.5 Da LogP 2.50 TPSA 84.4	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[…`
CHEMBL1204041	P81721	8.31	393.0 Da LogP 3.18 TPSA 66.6	✓ Ro5	✓ Clean	`Cl.Nc1cccc2c1C[C@@H](N1CCC(C(=O)c3cccs3)CC1)[C@…`
CHEMBL1204036	P81721	8.30	377.9 Da LogP 3.59 TPSA 40.5	✓ Ro5	✓ Clean	`Cl.O=C(c1cccs1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)C…`
CHEMBL84738	P81721	8.24	516.5 Da LogP 4.60 TPSA 26.7	1 viol.	✓ Clean	`O[C@@H]1CCN(Cc2ccccc2I)C[C@H]1N1CCC2(CCCc3ccccc…`
CHEMBL87287	P81721	8.16	283.4 Da LogP 3.35 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1CCCC[C@H]1N1CCC2(C=Cc3ccccc32)CC1`
CHEMBL1204043	P81721	8.12	404.9 Da LogP 3.25 TPSA 66.6	✓ Ro5	✓ Clean	`Cl.Nc1cccc2c1C[C@@H](O)[C@H](N1CCC(C(=O)c3ccc(F…`
CHEMBL315146	P81721	8.12	285.4 Da LogP 3.27 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1CCCC[C@H]1N1CCC2(CCc3ccccc32)CC1`
CHEMBL4207658	Q8BRU6	8.04	421.5 Da LogP 2.36 TPSA 84.4	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[…`
CHEMBL4208779	Q8BRU6	7.89	489.5 Da LogP 3.38 TPSA 84.4	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[…`
CHEMBL1204343	P81721	7.85	441.4 Da LogP 4.48 TPSA 26.7	✓ Ro5	✓ Clean	`Cl.Cl.O[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1N1CCC(c2c…`
CHEMBL87435	P81721	7.74	347.5 Da LogP 3.88 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1Cc2ccccc2C[C@H]1N1CCC2(CCCc3ccccc32)CC1`
CHEMBL4206824	Q8BRU6	7.70	319.4 Da LogP 3.03 TPSA 41.9	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)C1CC(O)C(CC(C)C)CN1CC2`
CHEMBL1203910	P81721	7.68	502.3 Da LogP 5.11 TPSA 26.7	2 viol.	✓ Clean	`Cl.Cl.O[C@@H]1CCN(Cc2cccc(Br)c2)C[C@H]1N1CCC(c2…`
CHEMBL1203897	P81721	7.66	526.8 Da LogP 4.17 TPSA 43.8	1 viol.	✓ Clean	`Cl.O=C(c1ccc(I)cc1)N1CC[C@@H](O)[C@H](N2CCC(c3c…`
CHEMBL1203906	P81721	7.66	437.5 Da LogP 4.65 TPSA 26.7	✓ Ro5	✓ Clean	`Cc1cccc(CN2CC[C@@H](O)[C@H](N3CCC(c4ccccc4)CC3)…`
CHEMBL1203913	P81721	7.66	502.3 Da LogP 5.11 TPSA 26.7	2 viol.	✓ Clean	`Cl.Cl.O[C@@H]1CCN(Cc2ccccc2Br)C[C@H]1N1CCC(c2cc…`
CHEMBL1203903	P81721	7.62	437.5 Da LogP 4.65 TPSA 26.7	✓ Ro5	✓ Clean	`Cc1ccc(CN2CC[C@@H](O)[C@H](N3CCC(c4ccccc4)CC3)C…`
CHEMBL87652	P81721	7.62	299.5 Da LogP 3.66 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1CCCC[C@H]1N1CCC2(CCCc3ccccc32)CC1`
CHEMBL4214975	Q8BRU6	7.61	439.5 Da LogP 2.50 TPSA 84.4	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[…`
CHEMBL1203907	P81721	7.60	437.5 Da LogP 4.65 TPSA 26.7	✓ Ro5	✓ Clean	`Cc1ccccc1CN1CC[C@@H](O)[C@H](N2CCC(c3ccccc3)CC2…`
CHEMBL177791	P81721	7.60	429.4 Da LogP 4.26 TPSA 26.7	✓ Ro5	✓ Clean	`O[C@@H]1CCN(Cc2ccc(Br)cc2)C[C@H]1N1CCC(c2ccccc2…`
CHEMBL1204210	P81721	7.58	549.3 Da LogP 4.95 TPSA 26.7	1 viol.	✓ Clean	`Cl.Cl.O[C@@H]1CCN(Cc2cccc(I)c2)C[C@H]1N1CCC(c2c…`
CHEMBL1204045	P81721	7.53	471.8 Da LogP 3.94 TPSA 66.6	✓ Ro5	✓ Clean	`Cl.Nc1cccc2c1C[C@@H](O)[C@H](N1CCC(C(=O)c3ccc(B…`
CHEMBL1203889	P81721	7.52	423.4 Da LogP 4.35 TPSA 26.7	✓ Ro5	✓ Clean	`Cl.Cl.O[C@@H]1CCN(Cc2ccccc2)C[C@H]1N1CCC(c2cccc…`
CHEMBL89812	P81721	7.52	374.3 Da LogP 4.23 TPSA 23.5	✓ Ro5	✓ Clean	`OC(Cc1ccc(Br)cc1)CN1CCC(c2ccccc2)CC1`
CHEMBL1203917	P81721	7.51	441.4 Da LogP 4.48 TPSA 26.7	✓ Ro5	✓ Clean	`Cl.Cl.O[C@@H]1CCN(Cc2cccc(F)c2)C[C@H]1N1CCC(c2c…`
CHEMBL1204046	P81721	7.51	378.9 Da LogP 2.66 TPSA 43.8	✓ Ro5	✓ Clean	`Cl.O=C(C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1)N1CCC…`
CHEMBL4208250	Q8BRU6	7.50	427.5 Da LogP 2.42 TPSA 84.4	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[…`
CHEMBL1203885	P81721	7.47	401.0 Da LogP 3.56 TPSA 43.8	✓ Ro5	✓ Clean	`Cl.O=C(c1ccccc1)N1CC[C@@H](O)[C@H](N2CCC(c3cccc…`
CHEMBL20943	P81721	7.47	259.4 Da LogP 3.17 TPSA 23.5	✓ Ro5	✓ Clean	`OC1CCCCC1N1CCC(c2ccccc2)CC1`
CHEMBL1203905	P81721	7.41	526.8 Da LogP 4.17 TPSA 43.8	1 viol.	✓ Clean	`Cl.O=C(c1cccc(I)c1)N1CC[C@@H](O)[C@H](N2CCC(c3c…`
CHEMBL1203881	P81721	7.38	441.4 Da LogP 4.48 TPSA 26.7	✓ Ro5	✓ Clean	`Cl.Cl.O[C@@H]1CCN(Cc2ccccc2F)C[C@H]1N1CCC(c2ccc…`
CHEMBL1204034	P81721	7.33	408.8 Da LogP 4.13 TPSA 40.5	✓ Ro5	✓ Clean	`Cl.O=C(c1ccc(Br)s1)C1CCN([C@@H]2CCCC[C@H]2O)CC1`
CHEMBL1092295	P81721	7.30	315.5 Da LogP 3.30 TPSA 40.5	✓ Ro5	✓ Clean	`CCC(=O)C1(c2ccccc2)CCN([C@@H]2CCCC[C@H]2O)CC1`
CHEMBL213814	Q8BRU6	7.30	347.5 Da LogP 3.81 TPSA 41.9	✓ Ro5	✓ Clean	`CCC1(O)CC2c3cc(OC)c(OC)cc3CCN2CC1CC(C)C`
CHEMBL1204032	P81721	7.29	402.8 Da LogP 4.07 TPSA 40.5	✓ Ro5	✓ Clean	`Cl.O=C(c1ccc(Br)cc1)C1CCN([C@@H]2CCCC[C@H]2O)CC1`
CHEMBL1203896	P81721	7.26	502.3 Da LogP 5.11 TPSA 26.7	2 viol.	✓ Clean	`Cl.Cl.O[C@@H]1CN(Cc2ccccc2Br)CC[C@H]1N1CCC(c2cc…`
CHEMBL1204026	P81721	7.16	400.0 Da LogP 4.63 TPSA 40.5	✓ Ro5	✓ Clean	`Cl.O=C(c1ccccc1)C1(c2ccccc2)CCN([C@@H]2CCCC[C@H…`
CHEMBL1204050	P81721	7.16	339.9 Da LogP 2.21 TPSA 49.8	✓ Ro5	✓ Clean	`CCOC(=O)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1.Cl`
CHEMBL314574	P81721	7.14	421.3 Da LogP 4.07 TPSA 23.5	✓ Ro5	✓ Clean	`OC(Cc1cccc(I)c1)CN1CCC(c2ccccc2)CC1`
CHEMBL84797	P81721	7.14	374.3 Da LogP 4.23 TPSA 23.5	✓ Ro5	✓ Clean	`OC(Cc1cccc(Br)c1)CN1CCC(c2ccccc2)CC1`
CHEMBL1203911	P81721	7.08	423.4 Da LogP 4.35 TPSA 26.7	✓ Ro5	✓ Clean	`Cl.Cl.O[C@@H]1CN(Cc2ccccc2)CC[C@H]1N1CCC(c2cccc…`
CHEMBL1204051	P81721	7.05	394.0 Da LogP 2.24 TPSA 69.8	✓ Ro5	✓ Clean	`Cl.Nc1cccc2c1C[C@@H](N1CCC(C(=O)N3CCCCC3)CC1)[C…`
SRO	Q8BRU6	7.01	176.2 Da LogP 1.37 TPSA 62.0	✓ Ro5	✓ Clean	`c1cc2c(cc1O)c(c[nH]2)CCN`
CHEMBL51	Q8BRU6	7.00	395.4 Da LogP 2.42 TPSA 75.2	✓ Ro5	✓ Clean	`O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O…`
CHEMBL90556	P81721	6.94	325.5 Da LogP 3.48 TPSA 32.7	✓ Ro5	✓ Clean	`COc1cccc(CC(O)CN2CCC(c3ccccc3)CC2)c1`
CHEMBL1204044	P81721	6.87	393.0 Da LogP 3.18 TPSA 66.6	✓ Ro5	✓ Clean	`Cl.Nc1cccc2c1C[C@@H](O)[C@H](N1CCC(C(=O)c3cccs3…`
CHEMBL88534	P81721	6.84	345.5 Da LogP 4.62 TPSA 23.5	✓ Ro5	✓ Clean	`OC(Cc1ccc2ccccc2c1)CN1CCC(c2ccccc2)CC1`
CHEMBL89896	P81721	6.66	311.4 Da LogP 3.18 TPSA 43.7	✓ Ro5	✓ Clean	`Oc1ccc(CC(O)CN2CCC(c3ccccc3)CC2)cc1`
CHEMBL1203900	P81721	6.60	526.8 Da LogP 4.17 TPSA 43.8	1 viol.	✓ Clean	`Cl.O=C(c1ccccc1I)N1CC[C@@H](O)[C@H](N2CCC(c3ccc…`
CHEMBL1203882	P81721	6.54	417.9 Da LogP 3.84 TPSA 69.8	✓ Ro5	Alert	`Cl.O=[N+]([O-])c1ccc(N2CC[C@@H](O)[C@H](N3CCC(c…`
CHEMBL1203912	P81721	6.51	502.3 Da LogP 5.11 TPSA 26.7	2 viol.	✓ Clean	`Cl.Cl.O[C@@H]1CN(Cc2ccc(Br)cc2)CC[C@H]1N1CCC(c2…`
CHEMBL122270	Q8BRU6	6.42	337.5 Da LogP 4.24 TPSA 40.5	✓ Ro5	✓ Clean	`CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1cc…`
CHEMBL1089853	P81721	6.37	305.4 Da LogP 3.02 TPSA 40.5	✓ Ro5	✓ Clean	`O=C(c1ccc(F)cc1)C1CCN([C@@H]2CCCC[C@H]2O)CC1`
CHEMBL1204031	P81721	6.37	341.9 Da LogP 3.45 TPSA 40.5	✓ Ro5	✓ Clean	`Cl.O=C(c1ccc(F)cc1)C1CCN([C@@H]2CCCC[C@H]2O)CC1`
CHEMBL1204052	P81721	6.35	394.0 Da LogP 2.24 TPSA 69.8	✓ Ro5	✓ Clean	`Cl.Nc1cccc2c1C[C@@H](O)[C@H](N1CCC(C(=O)N3CCCCC…`
CHEMBL88522	P81721	6.28	311.4 Da LogP 3.18 TPSA 43.7	✓ Ro5	✓ Clean	`Oc1cccc(CC(O)CN2CCC(c3ccccc3)CC2)c1`
CHEMBL1204035	P81721	6.25	455.8 Da LogP 3.97 TPSA 40.5	✓ Ro5	✓ Clean	`Cl.O=C(c1ccc(I)s1)C1CCN([C@@H]2CCCC[C@H]2O)CC1`
CHEMBL1204030	P81721	6.19	323.9 Da LogP 3.31 TPSA 40.5	✓ Ro5	✓ Clean	`Cl.O=C(c1ccccc1)C1CCN([C@@H]2CCCC[C@H]2O)CC1`
CHEMBL1204033	P81721	6.12	329.9 Da LogP 3.37 TPSA 40.5	✓ Ro5	✓ Clean	`Cl.O=C(c1cccs1)C1CCN([C@@H]2CCCC[C@H]2O)CC1`
CHEMBL89577	P81721	6.00	375.3 Da LogP 3.17 TPSA 26.7	✓ Ro5	✓ Clean	`OC(Cc1cccc(Br)c1)CN1CCN(c2ccccc2)CC1`
4YH	A0R5K5	—	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…`

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
ZINC1081316	1.000	337.5 Da LogP 4.24 TPSA 40.5	✓ Ro5	✓ Clean	`CN1[C@@H](CC(=O)c2ccccc2)CCC[C@@H]1C[C@@H](O)c1…`
ZINC12403089	1.000	222.2 Da LogP 1.17 TPSA 41.1	✓ Ro5	✓ Clean	`O=C1NC(=S)N/C1=C\c1ccc(F)cc1`
ZINC13745387	1.000	347.5 Da LogP 3.81 TPSA 41.9	✓ Ro5	✓ Clean	`CC[C@]1(O)C[C@@H]2c3cc(OC)c(OC)cc3CCN2C[C@H]1CC…`
ZINC13983450	1.000	319.4 Da LogP 3.03 TPSA 41.9	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)[C@H]1C[C@H](O)[C@@H](CC(C)C)CN1…`
ZINC1531693	1.000	271.3 Da LogP 2.61 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCC1`
ZINC156831	1.000	337.5 Da LogP 4.24 TPSA 40.5	✓ Ro5	✓ Clean	`CN1[C@H](CC(=O)c2ccccc2)CCC[C@@H]1C[C@H](O)c1cc…`
ZINC156931	1.000	337.5 Da LogP 4.24 TPSA 40.5	✓ Ro5	✓ Clean	`CN1[C@H](CC(=O)c2ccccc2)CCC[C@@H]1C[C@@H](O)c1c…`
ZINC161387	1.000	204.6 Da LogP 2.16 TPSA 72.0	✓ Ro5	Alert	`N#CC(C#N)=NNc1cccc(Cl)c1`
ZINC1624	1.000	337.5 Da LogP 4.24 TPSA 40.5	✓ Ro5	✓ Clean	`CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c1cc…`
ZINC2040859	1.000	347.5 Da LogP 3.81 TPSA 41.9	✓ Ro5	✓ Clean	`CC[C@]1(O)C[C@@H]2c3cc(OC)c(OC)cc3CCN2C[C@@H]1C…`
ZINC212600125	1.000	347.5 Da LogP 3.81 TPSA 41.9	✓ Ro5	✓ Clean	`CC[C@]1(O)C[C@H]2c3cc(OC)c(OC)cc3CCN2C[C@H]1CC(…`
ZINC24246	1.000	238.2 Da LogP 3.74 TPSA 58.9	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3)cc2c1`
ZINC2567237	1.000	319.4 Da LogP 3.03 TPSA 41.9	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)[C@H]1C[C@H](O)[C@H](CC(C)C)CN1C…`
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`
ZINC3173766	1.000	259.4 Da LogP 3.17 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1CCCC[C@@H]1N1CCC(c2ccccc2)CC1`
ZINC34093119	1.000	319.4 Da LogP 3.03 TPSA 41.9	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)[C@@H]1C[C@@H](O)[C@@H](CC(C)C)C…`
ZINC34325316	1.000	319.4 Da LogP 3.03 TPSA 41.9	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)[C@H]1C[C@@H](O)[C@H](CC(C)C)CN1…`
ZINC359757	1.000	259.4 Da LogP 3.17 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1CCCC[C@H]1N1CCC(c2ccccc2)CC1`
ZINC359759	1.000	259.4 Da LogP 3.17 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@H]1CCCC[C@@H]1N1CCC(c2ccccc2)CC1`
ZINC359762	1.000	259.4 Da LogP 3.17 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@H]1CCCC[C@H]1N1CCC(c2ccccc2)CC1`
ZINC3831004	1.000	337.5 Da LogP 4.24 TPSA 40.5	✓ Ro5	✓ Clean	`CN1[C@@H](CC(=O)c2ccccc2)CCC[C@@H]1C[C@H](O)c1c…`
ZINC3876054	1.000	347.5 Da LogP 3.81 TPSA 41.9	✓ Ro5	✓ Clean	`CC[C@]1(O)C[C@H]2c3cc(OC)c(OC)cc3CCN2C[C@@H]1CC…`
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`
ZINC519487	1.000	337.5 Da LogP 4.24 TPSA 40.5	✓ Ro5	✓ Clean	`CN1[C@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccc…`
ZINC5224245	1.000	337.5 Da LogP 4.24 TPSA 40.5	✓ Ro5	✓ Clean	`CN1[C@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@@H](O)c1cc…`
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`
ZINC5759845	1.000	319.4 Da LogP 3.03 TPSA 41.9	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)[C@@H]1C[C@H](O)[C@H](CC(C)C)CN1…`
ZINC5760071	1.000	319.4 Da LogP 3.03 TPSA 41.9	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)[C@@H]1C[C@H](O)[C@@H](CC(C)C)CN…`
ZINC68045176	1.000	319.4 Da LogP 3.03 TPSA 41.9	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)[C@@H]1C[C@@H](O)[C@H](CC(C)C)CN…`
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…`
ZINC28233304	0.931	245.4 Da LogP 2.78 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1CCC[C@@H]1N1CCC(c2ccccc2)CC1`
ZINC28233309	0.931	245.4 Da LogP 2.78 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@H]1CCC[C@@H]1N1CCC(c2ccccc2)CC1`
ZINC28233315	0.931	245.4 Da LogP 2.78 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1CCC[C@H]1N1CCC(c2ccccc2)CC1`
ZINC28233319	0.931	245.4 Da LogP 2.78 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@H]1CCC[C@H]1N1CCC(c2ccccc2)CC1`
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)…`
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…`

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.