Protein profile

PA1316

major facilitator superfamily transporter

Genome: NC_002516.2

Gene: PA1316 Structure source: AlphaFold UniProt Q9I428

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Amino acids 513

Annotations 3

Features 56

PDB binders 0

Druggability 0.916

Overview

Basic information about this protein and its source genome.

Accession: PA1316
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA1316
Status: annotated
Amino acids: 513
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 (%): 26.415
Human E-value: 4.59e-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 0.916

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.

56 records

Show feature table

Start	End	DB	Term	Name
100	122	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.
157	161	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
7	29	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
465	484	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
420	464	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
352	379	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
63	73	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
227	244	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
74	96	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
63	79	ProSitePatterns	PS00216	Sugar transport proteins signature 1.
63	79	InterPro	IPR005829	Sugar transporter, conserved site
7	488	PANTHER	PTHR42718	MAJOR FACILITATOR SUPERFAMILY MULTIDRUG TRANSPORTER MFSC
330	352	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
135	157	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
9	491	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
9	491	InterPro	IPR020846	Major facilitator superfamily domain
258	493	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
258	493	InterPro	IPR036259	MFS transporter superfamily
100	122	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
357	379	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
43	62	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	488	SUPERFAMILY	SSF103473	MFS general substrate transporter
1	488	InterPro	IPR036259	MFS transporter superfamily
296	318	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
264	286	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
347	351	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
9	219	Gene3D	G3DSA:1.20.1720.10	Multidrug resistance protein D
32	42	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
13	405	Pfam	PF07690	Major Facilitator Superfamily
13	405	InterPro	IPR011701	Major facilitator superfamily
197	216	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
288	298	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
74	94	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
194	215	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
485	513	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
245	264	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
464	486	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
183	193	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
162	184	TMHMM	TMhelix	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.
44	61	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
226	244	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
265	287	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
318	328	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
162	182	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
134	156	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	6	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
329	346	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
400	419	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
299	317	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
400	422	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
15	443	CDD	cd17321	MFS_MMR_MDR_like
380	399	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
123	133	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
216	226	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

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Structural evidence

0 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA1316	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				0.916
14				0.485

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
CHEMBL50880	Q16572	9.89	476.4 Da LogP 4.11 TPSA 26.7	✓ Ro5	✓ Clean	`O[C@@H]1CCN(Cc2cccc(I)c2)C[C@H]1N1CCC(c2ccccc2)…`
CHEMBL129530	Q16572	9.66	368.5 Da LogP 3.64 TPSA 26.7	✓ Ro5	✓ Clean	`O[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1N1CCC(c2ccccc2)…`
CHEMBL473547	Q16572	9.60	450.8 Da LogP 4.29 TPSA 40.5	✓ Ro5	✓ Clean	`Cl.O=C(c1ccc(Br)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H…`
CHEMBL330635	Q16572	9.59	530.5 Da LogP 5.27 TPSA 26.7	2 viol.	✓ Clean	`O[C@@H]1C[C@H]2CCCN(Cc3cccc(I)c3)[C@@H]2C[C@H]1…`
CHEMBL97524	Q16572	9.52	418.6 Da LogP 4.31 TPSA 43.8	✓ Ro5	✓ Clean	`O=C(c1ccccc1)N1CCC[C@@H]2C[C@@H](O)[C@H](N3CCC(…`
CHEMBL1956465	Q16572	9.49	409.5 Da LogP 3.72 TPSA 43.8	✓ Ro5	✓ Clean	`CCN(C(=O)C[18F])c1cccc2c1C[C@@H](N1CCC(c3ccccc3…`
CHEMBL87414	Q16572	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	Q16572	9.44	333.5 Da LogP 3.49 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1Cc2ccccc2C[C@H]1N1CCC2(CCc3ccccc32)CC1`
CHEMBL95701	Q16572	9.40	480.4 Da LogP 4.42 TPSA 26.7	✓ Ro5	✓ Clean	`O[C@@H]1C[C@H]2CCCN(C/C=C/I)[C@@H]2C[C@H]1N1CCC…`
CHEMBL1956464	Q16572	9.36	367.5 Da LogP 3.64 TPSA 26.7	✓ Ro5	✓ Clean	`O[C@@H]1CCN(Cc2ccc([18F])cc2)C[C@H]1N1CCC(c2ccc…`
CHEMBL316520	Q16572	9.36	314.5 Da LogP 2.76 TPSA 35.5	✓ Ro5	✓ Clean	`O[C@@H]1C[C@H]2CCCN[C@@H]2C[C@H]1N1CCC(c2ccccc2…`
CHEMBL510679	Q16572	9.35	489.4 Da LogP 4.72 TPSA 32.7	✓ Ro5	✓ Clean	`O[C@@H]1Cc2cccc(OC/C=C/I)c2C[C@H]1N1CCC(c2ccccc…`
CHEMBL473751	Q16572	9.32	380.4 Da LogP 3.02 TPSA 83.7	✓ Ro5	✓ Clean	`O=C(c1ccc([N+](=O)[O-])cc1)C1CCN([C@@H]2Cc3cccc…`
CHEMBL3597321	Q16572	9.23	415.5 Da LogP 3.60 TPSA 49.8	✓ Ro5	✓ Clean	`O=C(c1ccc(F)cc1)C1CCN(C2Cc3c(cccc3OCCF)CC2O)CC1`
CHEMBL314170	Q16572	9.17	502.4 Da LogP 4.21 TPSA 26.7	1 viol.	✓ Clean	`O[C@@H]1CCN(Cc2cccc(I)c2)C[C@H]1N1CCC2(CCc3cccc…`
CHEMBL2409366	Q16572	9.11	363.5 Da LogP 3.15 TPSA 52.6	✓ Ro5	✓ Clean	`[11CH3]Nc1ccc(C(=O)C2CCN([C@H]3Cc4ccccc4C[C@@H]…`
CHEMBL462659	Q16572	9.11	383.5 Da LogP 4.13 TPSA 32.7	✓ Ro5	✓ Clean	`O[C@@H]1Cc2cccc(OCCCF)c2C[C@H]1N1CCC(c2ccccc2)C…`
CHEMBL3597316	Q16572	9.06	441.5 Da LogP 3.47 TPSA 59.0	✓ Ro5	✓ Clean	`O=C(c1ccc(OCCOCCF)cc1)C1CCN([C@@H]2Cc3ccccc3C[C…`
CHEMBL2409373	Q16572	9.03	378.5 Da LogP 3.18 TPSA 43.8	✓ Ro5	✓ Clean	`CN(C)c1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)…`
CHEMBL95857	Q16572	9.00	422.6 Da LogP 4.81 TPSA 26.7	✓ Ro5	✓ Clean	`O[C@@H]1C[C@H]2CCCN(Cc3ccc(F)cc3)[C@@H]2C[C@H]1…`
CHEMBL3597317	Q16572	8.91	485.6 Da LogP 3.49 TPSA 68.2	✓ Ro5	✓ Clean	`O=C(c1ccc(OCCOCCOCCF)cc1)C1CCN([C@@H]2Cc3ccccc3…`
CHEMBL87379	Q62666	8.88	307.4 Da LogP 3.39 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(c2ccccc2)CC1`
CHEMBL1645202	Q16572	8.85	325.4 Da LogP 4.61 TPSA 12.5	✓ Ro5	✓ Clean	`FCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21`
CHEMBL3597320	Q16572	8.81	415.5 Da LogP 3.60 TPSA 49.8	✓ Ro5	✓ Clean	`O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3c(cccc3OCCF)C[C…`
CHEMBL473548	Q16572	8.78	350.5 Da LogP 2.69 TPSA 66.6	✓ Ro5	✓ Clean	`Nc1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2)…`
CHEMBL2064618	Q62666	8.76	437.4 Da LogP 4.80 TPSA 23.5	✓ Ro5	✓ Clean	`OC1C[C@@H]2CCCC[C@H]2CC1N1CCC(c2ccccc2[125I])CC1`
CHEMBL3597315	Q16572	8.76	397.5 Da LogP 3.46 TPSA 49.8	✓ Ro5	✓ Clean	`O=C(c1ccc(OCCF)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]…`
CHEMBL5849810	Q16572	8.64	427.6 Da LogP 4.56 TPSA 40.5	✓ Ro5	✓ Clean	`O=C(c1ccc(SCCCF)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H…`
CHEMBL5767700	Q16572	8.62	381.5 Da LogP 3.83 TPSA 40.5	✓ Ro5	✓ Clean	`CSc1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2…`
CHEMBL6052535	Q16572	8.62	413.6 Da LogP 4.17 TPSA 40.5	✓ Ro5	✓ Clean	`O=C(c1ccc(SCCF)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]…`
CHEMBL1929421	Q62666	8.59	443.6 Da LogP 5.31 TPSA 20.6	1 viol.	✓ Clean	`C#CCN(C)Cc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C`
CHEMBL3597324	Q16572	8.57	429.5 Da LogP 4.76 TPSA 40.5	✓ Ro5	✓ Clean	`O=C(c1ccc(F)cc1)c1cccc2c1C[C@@H](N1CCC(c3ccccc3…`
CHEMBL2409374	Q16572	8.52	364.5 Da LogP 3.15 TPSA 52.6	✓ Ro5	✓ Clean	`CNc1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2…`
CHEMBL461783	Q16572	8.52	462.4 Da LogP 3.11 TPSA 49.5	✓ Ro5	✓ Clean	`NCC1(c2ccccc2)CCN([C@@H]2Cc3c(I)cccc3C[C@H]2O)C…`
CHEMBL1271961	Q62666	8.43	325.4 Da LogP 3.53 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1Cc2cccc(F)c2C[C@H]1N1CCC(c2ccccc2)CC1`
CHEMBL1186644	Q16572	8.37	335.4 Da LogP 3.11 TPSA 40.5	✓ Ro5	✓ Clean	`O=C(c1ccccc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1`
CHEMBL473546	Q16572	8.37	371.9 Da LogP 3.53 TPSA 40.5	✓ Ro5	✓ Clean	`Cl.O=C(c1ccccc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)…`
CHEMBL3597318	Q16572	8.33	369.4 Da LogP 2.95 TPSA 60.8	✓ Ro5	✓ Clean	`O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3c(O)cccc3C[C@H]…`
CHEMBL1089205	Q16572	8.30	341.5 Da LogP 3.17 TPSA 40.5	✓ Ro5	✓ Clean	`O=C(c1cccs1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1`
CHEMBL330386	Q16572	8.28	530.5 Da LogP 5.27 TPSA 26.7	2 viol.	✓ Clean	`O[C@@H]1C[C@@H]2[C@H](CCCN2Cc2cccc(I)c2)C[C@H]1…`
CHEMBL5842461	Q16572	8.27	413.5 Da LogP 2.51 TPSA 74.7	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@…`
CHEMBL5856700	Q16572	8.20	428.6 Da LogP 2.02 TPSA 86.7	✓ Ro5	✓ Clean	`CNS(=O)(=O)c1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C…`
CHEMBL6020525	Q16572	8.19	397.5 Da LogP 2.85 TPSA 63.6	✓ Ro5	✓ Clean	`C[S+]([O-])c1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C…`
CHEMBL1271907	Q62666	8.16	325.4 Da LogP 3.53 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@H]1Cc2cccc(F)c2C[C@@H]1N1CCC(c2ccccc2)CC1`
CHEMBL3589727	Q62666	8.14	305.4 Da LogP 3.30 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1Cc2ccccc2C[C@H]1N1CC=C(c2ccccc2)CC1`
CHEMBL2374420	Q62666	8.13	263.4 Da LogP 3.17 TPSA 23.5	✓ Ro5	✓ Clean	`[3H]C1CC[C@@H](N2CCC(c3ccccc3)CC2)[C@H](O)C1[3H]`
CHEMBL315146	Q16572	8.12	285.4 Da LogP 3.27 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1CCCC[C@H]1N1CCC2(CCc3ccccc32)CC1`
CHEMBL2409385	Q16572	8.08	366.5 Da LogP 2.51 TPSA 62.7	✓ Ro5	✓ Clean	`COc1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2…`
CHEMBL125795	Q16572	8.07	333.5 Da LogP 3.93 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@H]1Cc2ccccc2C[C@@H]1N1C2CCC1CC(c1ccccc1)C2`
CHEMBL338411	Q16572	8.07	285.4 Da LogP 3.70 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@H]1CCCC[C@@H]1N1C2CCC1CC(c1ccccc1)C2`
CHEMBL2064616	Q62666	8.03	392.4 Da LogP 4.96 TPSA 23.5	✓ Ro5	✓ Clean	`OC1C[C@@H]2CCCC[C@H]2CC1N1CCC(c2ccccc2Br)CC1`
CHEMBL20721	Q16572	8.00	313.5 Da LogP 4.20 TPSA 23.5	✓ Ro5	✓ Clean	`OC1CC2CCCCC2CC1N1CCC(c2ccccc2)CC1`
CHEMBL20943	Q16572	8.00	259.4 Da LogP 3.17 TPSA 23.5	✓ Ro5	✓ Clean	`OC1CCCCC1N1CCC(c2ccccc2)CC1`
CHEMBL2409368	Q16572	8.00	354.4 Da LogP 2.64 TPSA 53.4	✓ Ro5	✓ Clean	`O=C(c1cncc(F)c1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)…`
CHEMBL318675	Q16572	8.00	422.6 Da LogP 4.81 TPSA 26.7	✓ Ro5	✓ Clean	`O[C@@H]1C[C@@H]2[C@H](CCCN2Cc2ccc(F)cc2)C[C@H]1…`
CHEMBL2047236	Q16572	7.99	532.6 Da LogP 2.39 TPSA 144.7	1 viol.	✓ Clean	`COc1ccc(C(=O)C2CCN([C@@H]3CN(C(=O)c4sccc4C)CC[C…`
CHEMBL339863	Q16572	7.99	400.4 Da LogP 4.76 TPSA 23.5	✓ Ro5	✓ Clean	`OC(Cc1ccc(Br)cc1)CN1C2CCC1CC(c1ccccc1)C2`
CHEMBL461956	Q16572	7.97	383.5 Da LogP 4.50 TPSA 32.7	✓ Ro5	✓ Clean	`O[C@@H]1CC[C@H](OCc2ccc(F)cc2)C[C@H]1N1CCC(c2cc…`
CHEMBL1271906	Q62666	7.96	325.4 Da LogP 3.53 TPSA 23.5	✓ Ro5	✓ Clean	`OC1Cc2cccc(F)c2CC1N1CCC(c2ccccc2)CC1`
CHEMBL207303	Q16572	7.96	430.4 Da LogP 3.21 TPSA 30.0	✓ Ro5	✓ Clean	`OC1CN(Cc2ccccc2Br)CCC1N1CCN(c2ccccc2)CC1`
CHEMBL2047126	Q16572	7.94	520.6 Da LogP 2.52 TPSA 135.5	1 viol.	✓ Clean	`Cc1ccsc1C(=O)N1CC[C@@H](O)[C@H](N2CCC(C(=O)c3cc…`
CHEMBL3589728	Q62666	7.94	323.4 Da LogP 2.50 TPSA 43.7	✓ Ro5	✓ Clean	`O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(O)(c2ccccc2)CC1`
CHEMBL197027	Q16572	7.92	574.4 Da LogP -4.13 TPSA 58.9	1 viol.	✓ Clean	`C[N+]1(C)CCOC(O)(c2ccc(-c3ccc(C4(O)C[N+](C)(C)C…`
CHEMBL2409372	Q16572	7.90	354.4 Da LogP 2.64 TPSA 53.4	✓ Ro5	✓ Clean	`O=C(c1cccnc1F)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1`
CHEMBL5775472	Q16572	7.89	459.6 Da LogP 3.24 TPSA 74.7	✓ Ro5	✓ Clean	`O=C(c1ccc(S(=O)(=O)CCCF)cc1)C1CCN([C@@H]2Cc3ccc…`
CHEMBL5894961	Q16572	7.89	460.6 Da LogP 2.36 TPSA 86.7	✓ Ro5	✓ Clean	`O=C(c1ccc(S(=O)(=O)NCCF)cc1)C1CCN([C@@H]2Cc3ccc…`
CHEMBL2064617	Q62666	7.87	313.5 Da LogP 4.20 TPSA 23.5	✓ Ro5	✓ Clean	`OC1C[C@@H]2CCCC[C@H]2CC1N1CCC(c2ccccc2)CC1`
CHEMBL126762	Q16572	7.84	502.4 Da LogP 4.64 TPSA 26.7	1 viol.	✓ Clean	`O[C@H]1CCN(Cc2cccc(I)c2)C[C@@H]1N1C2CCC1CC(c1cc…`
CHEMBL2047232	Q16572	7.81	512.6 Da LogP 2.02 TPSA 144.7	1 viol.	✓ Clean	`COc1ccc(C(=O)C2CCN([C@@H]3CN(C(=O)c4ccccc4)CC[C…`
CHEMBL65239	Q62666	7.80	433.3 Da LogP 4.00 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1Cc2cccc(I)c2C[C@H]1N1CCC(c2ccccc2)CC1`
CHEMBL340815	Q16572	7.77	517.5 Da LogP 3.71 TPSA 30.0	1 viol.	✓ Clean	`CN1CC2(CCN([C@@H]3CN(Cc4cccc(I)c4)CC[C@H]3O)CC2…`
CHEMBL2064619	Q62666	7.76	383.3 Da LogP 3.77 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1CCCCC1N1CCC(c2ccccc2[125I])CC1`
CHEMBL2409381	Q16572	7.74	338.5 Da LogP 2.45 TPSA 45.5	✓ Ro5	✓ Clean	`Cn1cccc1C(=O)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1`
CHEMBL264437	Q62666	7.74	257.4 Da LogP 2.95 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1CC=CC[C@H]1N1CCC(c2ccccc2)CC1`
CHEMBL2047234	Q16572	7.72	518.6 Da LogP 2.08 TPSA 144.7	1 viol.	✓ Clean	`COc1ccc(C(=O)C2CCN([C@@H]3CN(C(=O)c4cccs4)CC[C@…`
CHEMBL2409367	Q16572	7.72	364.5 Da LogP 3.15 TPSA 52.6	✓ Ro5	✓ Clean	`CNc1ccc(C(=O)C2CCN(C3Cc4ccccc4CC3O)CC2)cc1`
CHEMBL1271793	Q62666	7.71	369.5 Da LogP 3.74 TPSA 32.7	✓ Ro5	✓ Clean	`O[C@@H]1Cc2cccc(OCCF)c2C[C@H]1N1CCC(c2ccccc2)CC1`
CHEMBL3589731	Q62666	7.71	308.4 Da LogP 2.79 TPSA 36.4	✓ Ro5	✓ Clean	`O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(c2ccncc2)CC1`
CHEMBL20463	Q16572	7.70	315.5 Da LogP 4.44 TPSA 23.5	✓ Ro5	✓ Clean	`CC(C)(C)[C@H]1CC[C@@H](O)[C@H](N2CCC(c3ccccc3)C…`
CHEMBL2064615	Q62666	7.69	439.4 Da LogP 4.80 TPSA 23.5	✓ Ro5	✓ Clean	`OC1C[C@@H]2CCCC[C@H]2CC1N1CCC(c2ccccc2I)CC1`
CHEMBL1822239	Q16572	7.64	273.4 Da LogP 3.48 TPSA 23.5	✓ Ro5	✓ Clean	`Cc1ccc(C2CCN([C@@H]3CCCC[C@H]3O)CC2)cc1`
CHEMBL2409379	Q16572	7.63	381.5 Da LogP 2.10 TPSA 88.7	✓ Ro5	✓ Clean	`COc1ccc(C(=O)C2CCN([C@@H]3Cc4c(N)cccc4C[C@H]3O)…`
CHEMBL3589729	Q62666	7.63	321.5 Da LogP 3.47 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(Cc2ccccc2)CC1`
CHEMBL2409383	Q16572	7.62	336.4 Da LogP 2.50 TPSA 53.4	✓ Ro5	✓ Clean	`O=C(c1cccnc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1`
CHEMBL473129	Q62666	7.61	353.4 Da LogP 3.25 TPSA 40.5	✓ Ro5	✓ Clean	`O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)…`
CHEMBL3589869	Q62666	7.60	383.5 Da LogP 4.50 TPSA 32.7	✓ Ro5	✓ Clean	`O[C@@H]1CC[C@@H](OCc2ccc(F)cc2)C[C@H]1N1CCC(c2c…`
CHEMBL87381	Q62666	7.60	322.5 Da LogP 2.98 TPSA 49.5	✓ Ro5	✓ Clean	`Nc1cccc2c1C[C@@H](N1CCC(c3ccccc3)CC1)[C@H](O)C2`
CHEMBL2409371	Q16572	7.58	354.4 Da LogP 2.64 TPSA 53.4	✓ Ro5	✓ Clean	`O=C(c1ccc(F)nc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)…`
CHEMBL2409382	Q16572	7.58	338.5 Da LogP 2.45 TPSA 45.5	✓ Ro5	✓ Clean	`Cn1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2)…`
CHEMBL1956463	Q16572	7.56	437.5 Da LogP 3.44 TPSA 53.0	✓ Ro5	✓ Clean	`O=C(c1ccc([18F])cc1)N1CCOC2C[C@@H](O)[C@H](N3CC…`
CHEMBL2409384	Q16572	7.55	350.5 Da LogP 2.81 TPSA 53.4	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2)…`
CHEMBL126479	Q16572	7.52	360.3 Da LogP 4.36 TPSA 23.5	✓ Ro5	✓ Clean	`OC(CN1CCC(c2ccccc2)CC1)c1ccc(Br)cc1`
CHEMBL126488	Q16572	7.48	409.5 Da LogP 3.24 TPSA 30.0	✓ Ro5	✓ Clean	`CN1CC2(CCN([C@@H]3CN(Cc4ccc(F)cc4)CC[C@H]3O)CC2…`
CHEMBL172975	Q16572	7.47	364.5 Da LogP 3.14 TPSA 43.8	✓ Ro5	✓ Clean	`O=C(c1ccccc1)N1CC[C@@H](O)[C@H](N2CCC(c3ccccc3)…`
CHEMBL1822407	Q16572	7.45	408.5 Da LogP 3.23 TPSA 53.0	✓ Ro5	✓ Clean	`COc1ccc(C(=O)C2CCN([C@H]3CN(Cc4ccccc4)CC[C@@H]3…`
CHEMBL2409375	Q16572	7.42	398.5 Da LogP 2.85 TPSA 62.7	✓ Ro5	✓ Clean	`O=C(c1ccc(OCCF)nc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]…`
CHEMBL2409377	Q16572	7.41	353.5 Da LogP 2.03 TPSA 71.5	✓ Ro5	✓ Clean	`Cn1cccc1C(=O)C1CCN([C@@H]2Cc3c(N)cccc3C[C@H]2O)…`
CHEMBL4070488	Q62666	7.41	540.9 Da LogP 6.34 TPSA 36.4	2 viol.	✓ Clean	`O=C(c1ccc(Br)nc1)N1CC2(CCN(C/C=C/c3ccc(Cl)cc3)C…`
CHEMBL21309	Q16572	7.40	265.4 Da LogP 3.58 TPSA 23.5	✓ Ro5	✓ Clean	`OC1CCCCC1N1CCC(C2CCCCC2)CC1`
CHEMBL1822392	Q16572	7.36	408.5 Da LogP 3.23 TPSA 53.0	✓ Ro5	✓ Clean	`COc1ccc(C(=O)C2CCN([C@H]3CCN(Cc4ccccc4)C[C@@H]3…`

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`
ZINC22012325	1.000	368.5 Da LogP 3.50 TPSA 24.9	✓ Ro5	✓ Clean	`COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC`
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`
ZINC3173766	1.000	259.4 Da LogP 3.17 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1CCCC[C@@H]1N1CCC(c2ccccc2)CC1`
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`
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`
ZINC57478	1.000	337.4 Da LogP 2.56 TPSA 49.8	✓ Ro5	✓ Clean	`O=C(O[C@H]1CN2CCC1CC2)C(O)(c1ccccc1)c1ccccc1`
ZINC57479	1.000	337.4 Da LogP 2.56 TPSA 49.8	✓ Ro5	✓ Clean	`O=C(O[C@@H]1CN2CCC1CC2)C(O)(c1ccccc1)c1ccccc1`
ZINC7525	1.000	329.4 Da LogP 3.33 TPSA 39.7	✓ Ro5	✓ Clean	`Fc1ccc([C@H]2CCNC[C@@H]2COc2ccc3c(c2)OCO3)cc1`
ZINC95601519	1.000	341.4 Da LogP 4.06 TPSA 21.7	✓ Ro5	✓ Clean	`FCCOc1ccc(CN2CCC3(CC2)OCc2ccccc23)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`
ZINC13118373	0.967	414.5 Da LogP 1.86 TPSA 58.9	✓ Ro5	✓ Clean	`C[N+]1(C)CCO[C@@](O)(c2ccc(-c3ccc([C@]4(O)C[N+]…`
ZINC1606984	0.967	414.5 Da LogP 1.86 TPSA 58.9	✓ Ro5	✓ Clean	`C[N+]1(C)CCO[C@@](O)(c2ccc(-c3ccc([C@@]4(O)C[N+…`
ZINC1606987	0.967	414.5 Da LogP 1.86 TPSA 58.9	✓ Ro5	✓ Clean	`C[N+]1(C)CCO[C@](O)(c2ccc(-c3ccc([C@]4(O)C[N+](…`
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`
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)…`
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…`
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`
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)…`
ZINC60239065	0.837	386.5 Da LogP 3.79 TPSA 24.9	✓ Ro5	✓ Clean	`COc1cc(CCN2CCN(CCCc3ccccc3)CC2)ccc1OCF`
ZINC19842233	0.829	354.5 Da LogP 3.45 TPSA 24.9	✓ Ro5	✓ Clean	`COc1ccc(CN2CCN(CCCc3ccccc3)CC2)cc1OC`
ZINC68185	0.825	245.3 Da LogP 2.05 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccc2c(c1)OCO2)N1CCCC1`

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.