Protein profile

PA0334

major facilitator superfamily transporter

Genome: NC_002516.2

Gene: PA0334 Structure source: AlphaFold UniProt Q9I6F7

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Amino acids 412

Annotations 3

Features 49

PDB binders 0

Druggability 0.858

Overview

Basic information about this protein and its source genome.

Accession: PA0334
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA0334
Status: annotated
Amino acids: 412
Structure source: AlphaFold

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. 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 (%): 34.021
Human E-value: 1.56e-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 0.858

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 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: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.

49 records

Show feature table

Start	End	DB	Term	Name
108	130	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
375	380	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
315	335	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
46	67	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
6	404	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
6	404	InterPro	IPR036259	MFS transporter superfamily
49	68	PRINTS	PR01035	Tetracycline resistance protein signature
49	68	InterPro	IPR001958	Tetracycline resistance protein TetA/multidrug resistance protein MdtG
138	160	PRINTS	PR01035	Tetracycline resistance protein signature
138	160	InterPro	IPR001958	Tetracycline resistance protein TetA/multidrug resistance protein MdtG
317	337	PRINTS	PR01035	Tetracycline resistance protein signature
317	337	InterPro	IPR001958	Tetracycline resistance protein TetA/multidrug resistance protein MdtG
16	269	Pfam	PF07690	Major Facilitator Superfamily
16	269	InterPro	IPR011701	Major facilitator superfamily
292	309	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
400	412	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
184	216	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
351	373	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
250	272	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
10	399	PANTHER	PTHR23506	-
11	401	SUPERFAMILY	SSF103473	MFS general substrate transporter
11	401	InterPro	IPR036259	MFS transporter superfamily
217	242	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
143	165	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
314	336	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
381	399	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
309	314	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
336	354	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
131	149	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
12	34	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
292	308	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
80	102	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
380	399	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
68	78	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
243	248	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
79	106	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
35	45	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	11	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
112	130	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
249	272	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
355	374	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
13	35	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
45	67	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
273	291	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
107	111	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
150	183	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
219	241	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
12	405	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
12	405	InterPro	IPR020846	Major facilitator superfamily domain

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

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 PA0334	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				0.856
6				0.449
2				0.226

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
CHEMBL579217	Q01827	10.00	365.5 Da LogP 3.76 TPSA 41.9	✓ Ro5	✓ Clean	`COc1cc2c(cc1OCCCF)CCN1C[C@@H](CC(C)C)[C@H](O)C[…`
CHEMBL576222	Q01827	8.99	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…`
CHEMBL404849	Q01827	8.89	337.6 Da LogP 5.56 TPSA 32.3	1 viol.	✓ Clean	`CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1`
CHEMBL4754647	Q01827	8.70	325.5 Da LogP 3.03 TPSA 41.9	✓ Ro5	✓ Clean	`[2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])…`
CHEMBL303770	Q01827	8.59	333.5 Da LogP 3.42 TPSA 41.9	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)[C@H]1C[C@@](C)(O)[C@H](CC(C)C)C…`
CHEMBL708	Q01827	8.46	412.9 Da LogP 3.81 TPSA 48.5	✓ Ro5	✓ Clean	`O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1`
CHEMBL61636	Q01827	8.35	317.4 Da LogP 3.24 TPSA 38.8	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)[C@H]1CC(=O)[C@H](CC(C)C)CN1CC2`
CHEMBL4874676	Q01827	8.31	347.5 Da LogP 3.81 TPSA 41.9	✓ Ro5	✓ Clean	`CCCOc1cc2c(cc1OC)C1CC(O)C(CC(C)C)CN1CC2`
CHEMBL4854730	Q01827	8.29	387.4 Da LogP 3.96 TPSA 41.9	✓ Ro5	✓ Clean	`COc1cc2c(cc1OCC(F)(F)F)CCN1CC(CC(C)C)C(O)CC21`
CHEMBL4873900	Q01827	8.29	349.5 Da LogP 2.39 TPSA 62.2	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)C1CC(O)(CO)C(CC(C)C)CN1CC2`
CHEMBL5943183	Q05940	8.28	333.5 Da LogP 3.28 TPSA 41.9	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)[C@H]1C[C@@H](CO)[C@H](CC(C)C)CN…`
CHEMBL4874168	Q01827	8.24	333.5 Da LogP 3.42 TPSA 41.9	✓ Ro5	✓ Clean	`CCOc1cc2c(cc1OC)C1CC(O)C(CC(C)C)CN1CC2`
CHEMBL1780005	Q01827	8.22	317.4 Da LogP 2.95 TPSA 41.9	✓ Ro5	✓ Clean	`C=C(C)CC1CN2CCc3cc(OC)c(OC)cc3C2C[C@H]1O`
CHEMBL4859304	Q01827	8.22	359.5 Da LogP 3.81 TPSA 41.9	✓ Ro5	✓ Clean	`COc1cc2c(cc1OCC1CC1)CCN1CC(CC(C)C)C(O)CC21`
9SC	Q01827	8.18	448.4 Da LogP 4.86 TPSA 44.8	✓ Ro5	✓ Clean	`c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCOc3ccc4c(c3)NC(…`
CHEMBL569074	Q01827	8.15	378.5 Da LogP 3.99 TPSA 33.7	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)C1CC(NCCCF)C(CC(C)C)CN1CC2`
CHEMBL571308	Q01827	8.06	364.5 Da LogP 3.60 TPSA 33.7	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)C1CC(NCCF)C(CC(C)C)CN1CC2`
CHEMBL3809963	Q01827	8.03	390.0 Da LogP 5.01 TPSA 21.7	1 viol.	✓ Clean	`COc1ccccc1CCC1CCN(CCc2ccccc2OC)CC1.Cl`
CHEMBL574179	Q01827	8.03	251.4 Da LogP 3.59 TPSA 12.0	✓ Ro5	✓ Clean	`c1ccc(C[C@H]2CC[C@@H](Cc3ccccc3)N2)cc1`
CHEMBL4792500	Q01827	8.01	325.5 Da LogP 3.03 TPSA 41.9	✓ Ro5	✓ Clean	`[2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])…`
CHEMBL62154	Q01827	7.92	333.5 Da LogP 3.42 TPSA 41.9	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)[C@H]1C[C@](C)(O)[C@H](CC(C)C)CN…`
CHEMBL4871801	Q01827	7.90	361.5 Da LogP 4.20 TPSA 41.9	✓ Ro5	✓ Clean	`CCCOc1cc2c(cc1OCC)C1CC(O)C(CC(C)C)CN1CC2`
CHEMBL3808467	Q01827	7.89	390.0 Da LogP 5.01 TPSA 21.7	1 viol.	✓ Clean	`COc1cccc(CCN2CCC(CCc3ccccc3OC)CC2)c1.Cl`
CHEMBL3809825	Q01827	7.89	377.9 Da LogP 5.14 TPSA 12.5	1 viol.	✓ Clean	`COc1ccccc1CCC1CCN(CCc2ccc(F)cc2)CC1.Cl`
CHEMBL1770801	Q01827	7.87	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…`
CHEMBL4202598	Q01827	7.85	463.9 Da LogP 4.93 TPSA 15.7	✓ Ro5	✓ Clean	`Cl.Cl.FCCOc1ccccc1CCN1CCN(CCc2ccccc2Cl)CC1`
CHEMBL583692	Q01827	7.85	307.5 Da LogP 5.15 TPSA 12.0	1 viol.	✓ Clean	`c1ccc(CCC[C@@H]2CC[C@H](CCCc3ccccc3)N2)cc1`
CHEMBL4205254	Q05940	7.80	439.5 Da LogP 2.50 TPSA 84.4	✓ Ro5	✓ Clean	`CCOC(=O)C1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CCC1c1cc…`
CHEMBL585375	Q01827	7.72	265.4 Da LogP 3.93 TPSA 3.2	✓ Ro5	✓ Clean	`CN1[C@@H](Cc2ccccc2)CC[C@H]1Cc1ccccc1`
CHEMBL4207658	Q05940	7.71	421.5 Da LogP 2.36 TPSA 84.4	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[…`
CHEMBL117785	Q05940	7.70	317.4 Da LogP 3.24 TPSA 38.8	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2`
CHEMBL3810014	Q01827	7.70	394.4 Da LogP 5.66 TPSA 12.5	1 viol.	✓ Clean	`COc1ccccc1CCC1CCN(CCc2ccccc2Cl)CC1.Cl`
CHEMBL4878776	Q01827	7.67	373.5 Da LogP 4.20 TPSA 41.9	✓ Ro5	✓ Clean	`CCOc1cc2c(cc1OCC1CC1)CCN1CC(CC(C)C)C(O)CC21`
CHEMBL3809594	Q01827	7.66	359.9 Da LogP 5.00 TPSA 12.5	1 viol.	✓ Clean	`COc1cccc(CCN2CCC(CCc3ccccc3)CC2)c1.Cl`
CHEMBL3810004	Q01827	7.66	359.9 Da LogP 5.00 TPSA 12.5	1 viol.	✓ Clean	`COc1ccccc1CCC1CCN(CCc2ccccc2)CC1.Cl`
CHEMBL1780009	Q01827	7.65	349.4 Da LogP 3.29 TPSA 41.9	✓ Ro5	✓ Clean	`C/C=C/C1CN2CCc3cc(OCCCF)c(OC)cc3C2C[C@H]1O`
CHEMBL192329	Q01827	7.64	293.5 Da LogP 4.76 TPSA 12.0	✓ Ro5	✓ Clean	`c1ccc(CC[C@H]2CCC[C@@H](CCc3ccccc3)N2)cc1`
CHEMBL3133793	Q01827	7.64	425.5 Da LogP 5.97 TPSA 30.5	1 viol.	✓ Clean	`FC(F)Oc1ccc(CC[C@H]2CCC[C@@H](CCc3ccc(OC(F)F)cc…`
CHEMBL2442145	Q01827	7.62	361.9 Da LogP 4.42 TPSA 30.5	✓ Ro5	✓ Clean	`COc1ccc(CC[C@@H]2C[C@H](CCc3ccc(OC)cc3)N2)cc1.Cl`
CHEMBL4210347	Q01827	7.62	447.4 Da LogP 4.42 TPSA 15.7	✓ Ro5	✓ Clean	`Cl.Cl.FCCOc1ccccc1CCN1CCN(CCc2ccc(F)cc2)CC1`
CHEMBL4213979	Q01827	7.62	392.0 Da LogP 5.34 TPSA 12.5	1 viol.	✓ Clean	`Cl.FCCOc1cccc(CCN2CCC(CCc3ccccc3)CC2)c1`
CHEMBL4212482	Q01827	7.60	422.0 Da LogP 5.35 TPSA 21.7	1 viol.	✓ Clean	`COc1ccccc1CCN1CCC(CCc2ccccc2OCCF)CC1.Cl`
CHEMBL1780006	Q01827	7.57	331.5 Da LogP 3.17 TPSA 41.9	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)C1C[C@@H](O)C(CC3CCC3)CN1CC2`
CHEMBL4204715	Q01827	7.57	409.9 Da LogP 5.48 TPSA 12.5	1 viol.	✓ Clean	`Cl.FCCOc1ccccc1CCC1CCN(CCc2ccc(F)cc2)CC1`
CHEMBL4206824	Q05940	7.55	319.4 Da LogP 3.03 TPSA 41.9	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)C1CC(O)C(CC(C)C)CN1CC2`
CHEMBL4860699	Q01827	7.55	344.5 Da LogP 2.92 TPSA 65.7	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)C1CC(O)(C#N)C(CC(C)C)CN1CC2`
CHEMBL2381721	Q01827	7.54	427.6 Da LogP 3.85 TPSA 62.2	✓ Ro5	✓ Clean	`COc1ccc(CC[C@H]2CCC[C@@H](CCc3ccc(OC)cc3)N2C[C@…`
CHEMBL5723375	Q05940	7.54	464.0 Da LogP 4.27 TPSA 62.2	✓ Ro5	✓ Clean	`COc1ccc(CC[C@H]2CCC[C@@H](CCc3ccc(OC)cc3)N2C[C@…`
CHEMBL583383	Q01827	7.54	279.4 Da LogP 4.37 TPSA 12.0	✓ Ro5	✓ Clean	`c1ccc(CC[C@@H]2CC[C@H](CCc3ccccc3)N2)cc1`
CHEMBL3133789	Q01827	7.52	467.7 Da LogP 6.13 TPSA 43.7	1 viol.	✓ Clean	`OC[C@H](O)CN1[C@@H](CCc2cccc3ccccc23)CCC[C@H]1C…`
CHEMBL3808752	Q01827	7.52	359.9 Da LogP 5.00 TPSA 12.5	1 viol.	✓ Clean	`COc1ccccc1CCN1CCC(CCc2ccccc2)CC1.Cl`
CHEMBL2442143	Q01827	7.51	389.9 Da LogP 3.86 TPSA 49.0	✓ Ro5	✓ Clean	`Cl.c1cc2c(cc1CC[C@@H]1C[C@@H](CCc3ccc4c(c3)OCO4…`
CHEMBL3792786	Q01827	7.51	422.0 Da LogP 5.58 TPSA 32.7	1 viol.	✓ Clean	`CN1[C@@H](CCc2ccc(O)cc2)CCC[C@H]1CCc1ccc(OCCF)c…`
CHEMBL3793321	Q01827	7.51	361.9 Da LogP 4.60 TPSA 52.5	✓ Ro5	✓ Clean	`Cl.Oc1ccc(CC[C@H]2CCC[C@@H](CCc3ccc(O)cc3)N2)cc1`
CHEMBL3793860	Q01827	7.50	408.0 Da LogP 5.24 TPSA 41.5	1 viol.	✓ Clean	`Cl.Oc1ccc(CC[C@H]2CCC[C@@H](CCc3ccc(OCCF)cc3)N2…`
CHEMBL3809460	Q01827	7.50	347.9 Da LogP 5.13 TPSA 3.2	1 viol.	✓ Clean	`Cl.Fc1ccc(CCN2CCC(CCc3ccccc3)CC2)cc1`
CHEMBL61363	Q01827	7.48	375.6 Da LogP 4.45 TPSA 41.9	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)[C@H]1C[C@@](O)(CC(C)C)[C@H](CC(…`
CHEMBL4208760	Q01827	7.46	392.0 Da LogP 5.34 TPSA 12.5	1 viol.	✓ Clean	`Cl.FCCOc1ccccc1CCC1CCN(CCc2ccccc2)CC1`
CHEMBL4212474	Q01827	7.46	429.4 Da LogP 4.28 TPSA 15.7	✓ Ro5	✓ Clean	`Cl.Cl.FCCOc1ccccc1CCN1CCN(CCc2ccccc2)CC1`
CHEMBL4443407	Q01827	7.46	427.4 Da LogP 3.95 TPSA 24.9	✓ Ro5	✓ Clean	`COc1ccccc1CCN1CCN(CCc2ccccc2OC)CC1.Cl.Cl`
CHEMBL573040	Q01827	7.46	279.4 Da LogP 4.37 TPSA 12.0	✓ Ro5	✓ Clean	`c1ccc(CC[C@H]2CC[C@H](CCc3ccccc3)N2)cc1`
CHEMBL4519939	Q01827	7.43	397.4 Da LogP 3.94 TPSA 15.7	✓ Ro5	✓ Clean	`COc1ccccc1CCN1CCN(CCc2ccccc2)CC1.Cl.Cl`
CHEMBL3133795	Q01827	7.41	389.5 Da LogP 5.06 TPSA 30.5	1 viol.	✓ Clean	`COc1ccc(F)c(CC[C@H]2CCC[C@@H](CCc3cc(OC)ccc3F)N…`
CHEMBL3793365	Q01827	7.41	436.0 Da LogP 3.66 TPSA 84.2	✓ Ro5	✓ Clean	`Cl.OC[C@H](O)CN1[C@@H](CCc2ccc(O)cc2)CCC[C@H]1C…`
CHEMBL4202787	Q05940	7.41	439.5 Da LogP 2.50 TPSA 84.4	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[…`
CHEMBL3793720	Q01827	7.40	454.0 Da LogP 5.88 TPSA 30.5	1 viol.	✓ Clean	`Cl.FCCOc1ccc(CC[C@H]2CCC[C@@H](CCc3ccc(OCCF)cc3…`
CHEMBL3808567	Q01827	7.40	390.0 Da LogP 5.01 TPSA 21.7	1 viol.	✓ Clean	`COc1cccc(CCC2CCN(CCc3ccccc3OC)CC2)c1.Cl`
CHEMBL3809258	Q01827	7.40	394.4 Da LogP 5.66 TPSA 12.5	1 viol.	✓ Clean	`COc1ccc(CCC2CCN(CCc3ccccc3Cl)CC2)cc1.Cl`
CHEMBL3589343	Q01827	7.38	395.6 Da LogP 5.86 TPSA 37.8	1 viol.	✓ Clean	`c1ccc2c(CC[C@H]3CCC[C@@H](CCc4ccnc5ccccc45)N3)c…`
CHEMBL3589344	Q01827	7.38	395.6 Da LogP 5.86 TPSA 37.8	1 viol.	✓ Clean	`c1cnc2ccc(CC[C@H]3CCC[C@@H](CCc4ccc5ncccc5c4)N3…`
CHEMBL441439	Q01827	7.38	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…`
CHEMBL3133797	Q01827	7.37	365.4 Da LogP 5.32 TPSA 12.0	1 viol.	✓ Clean	`Fc1cc(F)cc(CC[C@H]2CCC[C@@H](CCc3cc(F)cc(F)c3)N…`
CHEMBL3810149	Q01827	7.37	390.0 Da LogP 5.01 TPSA 21.7	1 viol.	✓ Clean	`COc1ccc(CCN2CCC(CCc3ccccc3OC)CC2)cc1.Cl`
CHEMBL1085811	Q01827	7.35	405.6 Da LogP 4.45 TPSA 77.8	✓ Ro5	✓ Clean	`CN1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1.O=S(=O…`
CHEMBL2381727	Q01827	7.35	522.0 Da LogP 5.06 TPSA 62.2	2 viol.	✓ Clean	`Cl.OC[C@H](O)CN1[C@H](CCc2ccc(OC(F)F)cc2)CC[C@@…`
CHEMBL567232	Q01827	7.35	318.5 Da LogP 3.00 TPSA 47.7	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)C1CC(N)C(CC(C)C)CN1CC2`
CHEMBL3793401	Q01827	7.34	375.9 Da LogP 4.94 TPSA 43.7	✓ Ro5	✓ Clean	`CN1[C@@H](CCc2ccc(O)cc2)CCC[C@H]1CCc1ccc(O)cc1.…`
CHEMBL3809883	Q01827	7.34	359.9 Da LogP 5.00 TPSA 12.5	1 viol.	✓ Clean	`COc1ccc(CCN2CCC(CCc3ccccc3)CC2)cc1.Cl`
CHEMBL3808559	Q01827	7.33	364.4 Da LogP 5.65 TPSA 3.2	1 viol.	✓ Clean	`Cl.Clc1ccccc1CCN1CCC(CCc2ccccc2)CC1`
CHEMBL2442141	Q01827	7.32	301.9 Da LogP 4.40 TPSA 12.0	✓ Ro5	✓ Clean	`Cl.c1ccc(CC[C@@H]2C[C@@H](CCc3ccccc3)N2)cc1`
CHEMBL3133799	Q01827	7.32	325.5 Da LogP 4.00 TPSA 30.5	✓ Ro5	✓ Clean	`COc1ccc(C[C@H]2CCC[C@@H](Cc3ccc(OC)cc3)N2)cc1`
CHEMBL4442303	Q01827	7.32	436.3 Da LogP 5.24 TPSA 6.5	1 viol.	✓ Clean	`Cl.Cl.Clc1ccccc1CCN1CCN(CCc2ccccc2Cl)CC1`
CHEMBL2381725	Q01827	7.31	450.0 Da LogP 3.88 TPSA 62.2	✓ Ro5	✓ Clean	`COc1ccc(CC[C@@H]2CC[C@H](CCc3ccc(OC)cc3)N2C[C@@…`
CHEMBL772	P54219	7.30	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…`
CHEMBL1083434	Q01827	7.29	446.0 Da LogP 6.62 TPSA 29.0	1 viol.	✓ Clean	`CN1[C@@H](CCc2ccnc3ccccc23)CCC[C@H]1CCc1ccnc2cc…`
CHEMBL4209141	Q01827	7.28	392.0 Da LogP 5.34 TPSA 12.5	1 viol.	✓ Clean	`Cl.FCCOc1cccc(CCC2CCN(CCc3ccccc3)CC2)c1`
CHEMBL3133697	Q01827	7.27	336.5 Da LogP 4.95 TPSA 6.5	✓ Ro5	✓ Clean	`CN(C)N1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1`
CHEMBL583384	Q01827	7.27	279.4 Da LogP 4.37 TPSA 12.0	✓ Ro5	✓ Clean	`c1ccc(CC[C@@H]2CC[C@@H](CCc3ccccc3)N2)cc1`
CHEMBL2442146	Q01827	7.26	389.9 Da LogP 3.86 TPSA 49.0	✓ Ro5	✓ Clean	`Cl.c1cc2c(cc1CC[C@@H]1C[C@H](CCc3ccc4c(c3)OCO4)…`
CHEMBL3809534	Q01827	7.25	359.9 Da LogP 5.00 TPSA 12.5	1 viol.	✓ Clean	`COc1cccc(CCC2CCN(CCc3ccccc3)CC2)c1.Cl`
CHEMBL3810120	Q01827	7.25	390.0 Da LogP 5.01 TPSA 21.7	1 viol.	✓ Clean	`COc1ccc(CCN2CCC(CCc3ccccc3)CC2)cc1OC.Cl`
CHEMBL4875286	Q01827	7.25	379.5 Da LogP 4.15 TPSA 41.9	✓ Ro5	✓ Clean	`CCOc1cc2c(cc1OCCCF)CCN1CC(CC(C)C)C(O)CC21`
CHEMBL3589342	Q01827	7.24	395.6 Da LogP 5.86 TPSA 37.8	1 viol.	✓ Clean	`c1ccc2nc(CC[C@H]3CCC[C@@H](CCc4ccc5ccccc5n4)N3)…`
CHEMBL4518586	Q01827	7.24	403.3 Da LogP 4.21 TPSA 6.5	✓ Ro5	✓ Clean	`Cl.Cl.Fc1ccc(CCN2CCN(CCc3ccc(F)cc3)CC2)cc1`
CHEMBL4867332	Q01827	7.24	377.5 Da LogP 3.44 TPSA 51.2	✓ Ro5	✓ Clean	`COCCCOc1cc2c(cc1OC)C1CC(O)C(CC(C)C)CN1CC2`
CHEMBL3133689	Q01827	7.22	321.5 Da LogP 5.50 TPSA 3.2	1 viol.	✓ Clean	`CCN1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1`
CHEMBL3133794	Q01827	7.22	499.5 Da LogP 5.03 TPSA 62.2	1 viol.	✓ Clean	`OC[C@H](O)CN1[C@@H](CCc2ccc(OC(F)F)cc2)CCC[C@H]…`
CHEMBL3810390	Q01827	7.22	377.9 Da LogP 5.14 TPSA 12.5	1 viol.	✓ Clean	`COc1ccc(CCC2CCN(CCc3ccc(F)cc3)CC2)cc1.Cl`
CHEMBL4531091	Q01827	7.22	427.4 Da LogP 3.95 TPSA 24.9	✓ Ro5	✓ Clean	`COc1cccc(CCN2CCN(CCc3cccc(OC)c3)CC2)c1.Cl.Cl`
CHEMBL4210865	Q01827	7.21	426.4 Da LogP 6.00 TPSA 12.5	1 viol.	✓ Clean	`Cl.FCCOc1ccccc1CCC1CCN(CCc2ccccc2Cl)CC1`

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
ZINC100128176	1.000	234.4 Da LogP 4.50 TPSA 3.9	✓ Ro5	✓ Clean	`CCCCCCCCCCC[n+]1ccccc1`
ZINC100153731	1.000	427.4 Da LogP 4.34 TPSA 38.8	✓ Ro5	✓ Clean	`CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl…`
ZINC100164761	1.000	492.7 Da LogP 4.26 TPSA 56.8	✓ Ro5	✓ Clean	`O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H…`
ZINC100164765	1.000	492.7 Da LogP 4.26 TPSA 56.8	✓ Ro5	✓ Clean	`O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)N1C[C@@…`
ZINC100444604	1.000	492.7 Da LogP 4.26 TPSA 56.8	✓ Ro5	✓ Clean	`O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H…`
ZINC100907004	1.000	427.4 Da LogP 4.34 TPSA 38.8	✓ Ro5	✓ Clean	`CN(C)C(=O)N[C@H]1CC[C@@H](CCN2CCN(c3cccc(Cl)c3C…`
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…`
ZINC11681022	1.000	492.7 Da LogP 4.26 TPSA 56.8	✓ Ro5	✓ Clean	`O=C1[C@H]2[C@H]3CC[C@H](C3)[C@H]2C(=O)N1C[C@@H]…`
ZINC140588398	1.000	492.7 Da LogP 4.26 TPSA 56.8	✓ Ro5	✓ Clean	`O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@…`
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…`
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…`
ZINC1680863	1.000	248.4 Da LogP 4.90 TPSA 3.9	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[n+]1ccccc1`
ZINC1851149	1.000	448.4 Da LogP 4.86 TPSA 44.8	✓ Ro5	✓ Clean	`O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1`
ZINC19632822	1.000	388.9 Da LogP 2.79 TPSA 51.2	✓ Ro5	✓ Clean	`O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1`
ZINC198536479	1.000	492.7 Da LogP 4.26 TPSA 56.8	✓ Ro5	✓ Clean	`O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@H]…`
ZINC198536504	1.000	492.7 Da LogP 4.26 TPSA 56.8	✓ Ro5	✓ Clean	`O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@H]…`
ZINC200173615	1.000	492.7 Da LogP 4.26 TPSA 56.8	✓ Ro5	✓ Clean	`O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@…`
ZINC2014131	1.000	492.7 Da LogP 4.26 TPSA 56.8	✓ Ro5	✓ Clean	`O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@H…`
ZINC2264	1.000	331.9 Da LogP 4.88 TPSA 12.5	✓ Ro5	✓ Clean	`CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21`
ZINC33974797	1.000	492.7 Da LogP 4.26 TPSA 56.8	✓ Ro5	✓ Clean	`O=C1[C@H]2[C@H]3CC[C@H](C3)[C@H]2C(=O)N1C[C@@H]…`
ZINC3612860	1.000	492.7 Da LogP 4.26 TPSA 56.8	✓ Ro5	✓ Clean	`O=C1[C@H]2[C@H]3CC[C@H](C3)[C@H]2C(=O)N1C[C@H]1…`
ZINC38309313	1.000	427.4 Da LogP 4.34 TPSA 38.8	✓ Ro5	✓ Clean	`CN(C)C(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)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…`
ZINC3874185	1.000	378.3 Da LogP 4.45 TPSA 45.2	✓ Ro5	✓ Clean	`O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@@…`
ZINC3875392	1.000	317.4 Da LogP 3.24 TPSA 38.8	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)[C@@H]1CC(=O)[C@H](CC(C)C)CN1CC2`
ZINC3875393	1.000	317.4 Da LogP 3.24 TPSA 38.8	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2`
ZINC3927822	1.000	492.7 Da LogP 4.26 TPSA 56.8	✓ Ro5	✓ Clean	`O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@…`
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…`
ZINC537877	1.000	395.4 Da LogP 2.42 TPSA 75.2	✓ Ro5	✓ Clean	`O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O…`
ZINC538312	1.000	410.5 Da LogP 3.59 TPSA 64.2	✓ Ro5	✓ Clean	`Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCC…`
ZINC538550	1.000	412.9 Da LogP 3.81 TPSA 48.5	✓ Ro5	✓ Clean	`O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1`
ZINC751	1.000	317.4 Da LogP 3.24 TPSA 38.8	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)[C@H]1CC(=O)[C@H](CC(C)C)CN1CC2`
ZINC8552123	1.000	317.4 Da LogP 3.24 TPSA 38.8	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)[C@H]1CC(=O)[C@@H](CC(C)C)CN1CC2`
ZINC96269936	1.000	427.6 Da LogP 3.85 TPSA 62.2	✓ Ro5	✓ Clean	`COc1ccc(CC[C@@H]2CCC[C@H](CCc3ccc(OC)cc3)N2C[C@…`
ZINC968305	0.960	239.4 Da LogP 3.75 TPSA 3.2	✓ Ro5	✓ Clean	`C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1`
ZINC5750285	0.955	389.9 Da LogP 4.82 TPSA 40.5	✓ Ro5	✓ Clean	`O=C(CCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1`
ZINC11680943	0.902	263.4 Da LogP 1.19 TPSA 81.1	✓ Ro5	✓ Clean	`C[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN`
ZINC2019989	0.902	423.5 Da LogP 3.20 TPSA 75.2	✓ Ro5	✓ Clean	`O=C(c1ccc(F)cc1)C1CCN(CCCCn2c(=O)[nH]c3ccccc3c2…`
ZINC2516029	0.884	392.3 Da LogP 4.94 TPSA 40.5	✓ Ro5	✓ Clean	`O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1`
ZINC28247550	0.877	410.5 Da LogP 3.59 TPSA 64.2	✓ Ro5	✓ Clean	`Cc1nc2n(c(=O)c1CCN1CCC(c3noc4ccc(F)cc34)CC1)CCC…`
ZINC27738593	0.875	413.9 Da LogP 4.21 TPSA 44.8	✓ Ro5	✓ Clean	`O=C1CCc2ccc(OCCCCN3CCN(c4ccccc4Cl)CC3)cc2N1`
ZINC1747054	0.833	265.4 Da LogP 3.98 TPSA 12.0	✓ Ro5	✓ Clean	`c1ccc(C[C@@H]2CCC[C@H](Cc3ccccc3)N2)cc1`
ZINC1747056	0.833	265.4 Da LogP 3.98 TPSA 12.0	✓ Ro5	✓ Clean	`c1ccc(C[C@@H]2CCC[C@@H](Cc3ccccc3)N2)cc1`
ZINC1747057	0.833	265.4 Da LogP 3.98 TPSA 12.0	✓ Ro5	✓ Clean	`c1ccc(C[C@H]2CCC[C@H](Cc3ccccc3)N2)cc1`
ZINC44699422	0.833	408.5 Da LogP 3.16 TPSA 84.4	✓ Ro5	✓ Clean	`Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(O)ccc34)CC1)CCC…`
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(…`
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…`

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.