Protein profile

PA1131

major facilitator superfamily transporter

Genome: NC_002516.2

Gene: PA1131 Structure source: AlphaFold UniProt Q9I4K4

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Amino acids 422

Annotations 3

Features 62

PDB binders 0

Druggability 0.967

Overview

Basic information about this protein and its source genome.

Accession: PA1131
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA1131
Status: annotated
Amino acids: 422
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 (%): 35.0
Human E-value: 5.66e-08
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 0.967

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.

62 records

Show feature table

Start	End	DB	Term	Name
116	138	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
265	287	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
255	265	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
21	416	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
21	416	InterPro	IPR020846	Major facilitator superfamily domain
173	177	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
25	328	Pfam	PF07690	Major Facilitator Superfamily
25	328	InterPro	IPR011701	Major facilitator superfamily
308	330	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
343	353	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
58	80	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
233	255	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
319	342	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
92	110	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
21	47	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
354	377	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
266	285	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
378	388	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
233	254	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
297	313	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
111	115	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
314	318	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
59	80	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
410	422	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
81	91	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
176	198	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
178	198	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
286	296	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
92	111	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
58	410	PANTHER	PTHR23507	ZGC:174356
150	172	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
14	414	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
14	414	InterPro	IPR036259	MFS transporter superfamily
389	409	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	20	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
150	172	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
48	58	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
139	149	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
387	409	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
21	43	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
354	377	PRINTS	PR01035	Tetracycline resistance protein signature
354	377	InterPro	IPR001958	Tetracycline resistance protein TetA/multidrug resistance protein MdtG
150	172	PRINTS	PR01035	Tetracycline resistance protein signature
150	172	InterPro	IPR001958	Tetracycline resistance protein TetA/multidrug resistance protein MdtG
120	141	PRINTS	PR01035	Tetracycline resistance protein signature
120	141	InterPro	IPR001958	Tetracycline resistance protein TetA/multidrug resistance protein MdtG
266	286	PRINTS	PR01035	Tetracycline resistance protein signature
266	286	InterPro	IPR001958	Tetracycline resistance protein TetA/multidrug resistance protein MdtG
31	47	PRINTS	PR01035	Tetracycline resistance protein signature
31	47	InterPro	IPR001958	Tetracycline resistance protein TetA/multidrug resistance protein MdtG
319	339	PRINTS	PR01035	Tetracycline resistance protein signature
319	339	InterPro	IPR001958	Tetracycline resistance protein TetA/multidrug resistance protein MdtG
93	117	PRINTS	PR01035	Tetracycline resistance protein signature
93	117	InterPro	IPR001958	Tetracycline resistance protein TetA/multidrug resistance protein MdtG
178	198	PRINTS	PR01035	Tetracycline resistance protein signature
178	198	InterPro	IPR001958	Tetracycline resistance protein TetA/multidrug resistance protein MdtG
294	315	PRINTS	PR01035	Tetracycline resistance protein signature
294	315	InterPro	IPR001958	Tetracycline resistance protein TetA/multidrug resistance protein MdtG
116	138	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
19	416	SUPERFAMILY	SSF103473	MFS general substrate transporter
19	416	InterPro	IPR036259	MFS transporter superfamily
199	232	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.

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 PA1131	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				0.967
14				0.306

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	Q16572	10.26	307.4 Da LogP 3.39 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(c2ccccc2)CC1`
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`
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)…`
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…`
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)…`
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…`
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…`
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…`
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…`
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	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…`
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…`
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…`
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]…`
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`
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	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…`
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…`
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…`
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…`
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)…`
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…`
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…`
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…`
CHEMBL1645202	Q16572	8.85	325.4 Da LogP 4.61 TPSA 12.5	✓ Ro5	✓ Clean	`FCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21`
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…`
CHEMBL4445651	Q96NT5	8.82	465.5 Da LogP 1.26 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
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…`
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…`
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)…`
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]…`
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…`
CHEMBL20730	Q16572	8.70	259.4 Da LogP 3.17 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1CCCC[C@H]1N1CCC(c2ccccc2)CC1`
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…`
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…`
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…`
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]…`
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…`
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…`
CHEMBL473129	Q16572	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)…`
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…`
G94	Q96NT5	8.48	447.5 Da LogP 1.12 TPSA 191.3	1 viol.	✓ Clean	`c1cc(sc1CCCc2cc3c([nH]2)NC(=NC3=O)N)C(=O)N[C@@H…`
CHEMBL4538151	Q96NT5	8.42	459.4 Da LogP 1.20 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
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)…`
CHEMBL4540298	Q96NT5	8.34	473.5 Da LogP 1.59 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=…`
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]…`
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@…`
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`
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…`
CHEMBL4465095	Q96NT5	8.30	479.5 Da LogP 1.65 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=…`
3Y9	Q96NT5	8.28	455.5 Da LogP 1.45 TPSA 191.3	1 viol.	✓ Clean	`c1cc(ccc1CCCCc2cc3c([nH]2)N=C(NC3=O)N)C(=O)N[C@…`
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…`
3YF	Q96NT5	8.27	447.5 Da LogP 1.12 TPSA 191.3	1 viol.	✓ Clean	`c1c(csc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCCc2cc3c(…`
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@…`
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…`
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…`
3YG	Q96NT5	8.19	447.5 Da LogP 1.12 TPSA 191.3	1 viol.	✓ Clean	`c1c(csc1CCCc2cc3c([nH]2)N=C(NC3=O)N)C(=O)N[C@@H…`
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…`
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	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…`
LYA	Q96NT5	8.08	427.4 Da LogP 0.67 TPSA 191.3	1 viol.	✓ Clean	`c1cc(ccc1CCc2c[nH]c3c2C(=O)N=C(N3)N)C(=O)N[C@@H…`
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`
CHEMBL4214638	Q96NT5	8.05	456.5 Da LogP 0.84 TPSA 204.2	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=…`
CHEMBL192632	Q96NT5	8.01	441.4 Da LogP 1.06 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
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…`
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…`

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
ZINC11616925	1.000	477.5 Da LogP 0.98 TPSA 207.3	✓ Ro5	✓ Clean	`C#CC[C@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@…`
ZINC11616926	1.000	477.5 Da LogP 0.98 TPSA 207.3	✓ Ro5	✓ Clean	`C#CC[C@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@…`
ZINC11616927	1.000	477.5 Da LogP 0.98 TPSA 207.3	✓ Ro5	✓ Clean	`C#CC[C@@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C…`
ZINC116645807	1.000	447.5 Da LogP 1.12 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)…`
ZINC12403089	1.000	222.2 Da LogP 1.17 TPSA 41.1	✓ Ro5	✓ Clean	`O=C1NC(=S)N/C1=C\c1ccc(F)cc1`
ZINC1529323	1.000	454.4 Da LogP 0.27 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC1531693	1.000	271.3 Da LogP 2.61 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCC1`
ZINC1536109	1.000	477.5 Da LogP 0.98 TPSA 207.3	✓ Ro5	✓ Clean	`C#CC[C@@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C…`
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`
ZINC28239215	1.000	318.4 Da LogP 1.84 TPSA 45.2	✓ Ro5	✓ Clean	`O[C@@H]1CCCC[C@H]1N1CCN(Cc2ccc3c(c2)OCO3)CC1`
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`
ZINC3832372	1.000	458.5 Da LogP 1.98 TPSA 152.7	✓ Ro5	✓ Clean	`Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)…`
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`
ZINC473082445	1.000	415.5 Da LogP 3.60 TPSA 49.8	✓ Ro5	✓ Clean	`O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3c(cccc3OCCF)C[C…`
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`
ZINC6920406	1.000	454.4 Da LogP 0.27 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(…`
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`
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+](…`
ZINC72124809	0.950	447.5 Da LogP 1.12 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
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`
ZINC106385717	0.889	247.4 Da LogP 3.03 TPSA 23.5	✓ Ro5	✓ Clean	`CC[C@H](O)CN1CCC[C@H](c2ccccc2)CC1`
ZINC247559058	0.889	247.4 Da LogP 3.03 TPSA 23.5	✓ Ro5	✓ Clean	`CC[C@H](O)CN1CCC[C@@H](c2ccccc2)CC1`
ZINC75711633	0.889	247.4 Da LogP 3.03 TPSA 23.5	✓ Ro5	✓ Clean	`CC[C@@H](O)CN1CCC[C@H](c2ccccc2)CC1`
ZINC75711637	0.889	247.4 Da LogP 3.03 TPSA 23.5	✓ Ro5	✓ Clean	`CC[C@@H](O)CN1CCC[C@@H](c2ccccc2)CC1`
ZINC200238277	0.887	468.5 Da LogP 0.36 TPSA 199.5	1 viol.	✓ Clean	`COC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc…`
ZINC200238310	0.887	468.5 Da LogP 0.36 TPSA 199.5	1 viol.	✓ Clean	`COC(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3n…`
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…`

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.