Protein profile

PA4375

multidrug efflux protein

Genome: NC_002516.2

Gene: PA4375 Structure source: AlphaFold UniProt Q9HW27

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Amino acids 1018

Annotations 5

Features 82

PDB binders 34

Druggability 0.803

Overview

Basic information about this protein and its source genome.

Accession: PA4375
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA4375
Status: annotated
Amino acids: 1018
Structure source: AlphaFold

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:0042910 Enables the directed movement of a xenobiotic from one side of a membrane to the other. A xenobiotic is a compound foreign to the organism exposed to it. It may be synthesized by another organism (like ampicilin) or it can be a synthetic chemical. GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other. GO: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.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
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 0.803

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MAFTDPFIRRPVLASVVSLLIVLLGMQAFSKLVIREYPQMENALITVTTLYAGANAETIQGYITQPLQQSLASAEGIDYMTSVSRQNYSTISIYARIGANTDRLVTELLAKSNEVKSQLPPDAEDPVLQKEAADASALMYISFYSEQMNNPQITDYLSRVIQPKLATLPGIAEAEILGNQVFAMRLWLDPVKMAAFGVTAGEINQAVQQYNFLAAAGEVKGQLVVTSVNASTDLKSPQAFAAIPVKTDGDRRVLMGDVARVELGAASYDAISSFNGIPSVYIGIKGTPSANPLDVIKEVRAKMPELEEQLPPNLKVSIAYDATRFIQASIDEVVKTLGEAVLIVIVVVFLFLGAFRSVLIPVVTIPLSMIGVLFFMQAMGYSINLLTLLAMVLAIGLVVDDAIVVVENIHRHIEEGKPPFEAALEGAREIAVPVVSMTITLAAVYAPIGFLTGLTGALFKEFAFTLAGAVIISGIVALTLSPMMCSRLLRHEENPSGLAHRLDLIFEGLKQRYQRALHGTLDTRPVVLVFAVLVLALIPVLLMFTKKELAPEEDQGIVFLMTNSPQTANLDYLNRYTAEFEGIFRSFPEYYSAFQINGYNGVQAGIGGMLLKPWDEREKSQMELLHAVQAKLNEIPGVQIFAFNLPSLPGTGEGLPFQFVLNTANDYESLLQVAQRVKQRASESGKFAFLDLDLAFDKPELVVDIDREKAAQMGVSMQDLGVALASLLGEGEINRFTIDGRSYKVIAQVERPYRDNPGWLGSYYVKSRNGQLVALSTLIETHERARPRQLNQFQQLNSAIISGFPIVSMGEAIETVQQIAREEAPRGFAVDYAGASRQYVQEGSALLVTFGLALAIIFLVLAAQFESFRDPLVIMVTVPLSICGALIPLFLGVSSLNIYTQVGLVTLIGLISKHGILIVEFANQLRHEQGLGRREAIEQAAAIRLRPVLMTTAAMVLGVIPLILATGAGAVSRFDIGIVIATGMSVGTLFTLFVLPCIYTLVARPDAPPGVTQAANAH

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 GO

Gene Ontology (GO)

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:0042910 Enables the directed movement of a xenobiotic from one side of a membrane to the other. A xenobiotic is a compound foreign to the organism exposed to it. It may be synthesized by another organism (like ampicilin) or it can be a synthetic chemical.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
GO: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.

Sequence Features

Domain/signature hits from InterPro and related databases.

82 records

Show feature table

Start	End	DB	Term	Name
872	894	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
410	429	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
943	964	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
385	409	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
31	332	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
942	964	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
974	996	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
540	557	PRINTS	PR00702	Acriflavin resistance protein family signature
540	557	InterPro	IPR001036	Acriflavin resistance protein
603	617	PRINTS	PR00702	Acriflavin resistance protein family signature
603	617	InterPro	IPR001036	Acriflavin resistance protein
10	34	PRINTS	PR00702	Acriflavin resistance protein family signature
10	34	InterPro	IPR001036	Acriflavin resistance protein
356	377	PRINTS	PR00702	Acriflavin resistance protein family signature
356	377	InterPro	IPR001036	Acriflavin resistance protein
38	56	PRINTS	PR00702	Acriflavin resistance protein family signature
38	56	InterPro	IPR001036	Acriflavin resistance protein
329	352	PRINTS	PR00702	Acriflavin resistance protein family signature
329	352	InterPro	IPR001036	Acriflavin resistance protein
437	460	PRINTS	PR00702	Acriflavin resistance protein family signature
437	460	InterPro	IPR001036	Acriflavin resistance protein
384	408	PRINTS	PR00702	Acriflavin resistance protein family signature
384	408	InterPro	IPR001036	Acriflavin resistance protein
462	485	PRINTS	PR00702	Acriflavin resistance protein family signature
462	485	InterPro	IPR001036	Acriflavin resistance protein
1	30	Phobius	SIGNAL_PEPTIDE	Signal peptide region
843	865	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
290	490	SUPERFAMILY	SSF82866	Multidrug efflux transporter AcrB transmembrane domain
42	132	SUPERFAMILY	SSF82693	Multidrug efflux transporter AcrB pore domain; PN1, PN2, PC1 and PC2 subdomains
845	865	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
893	897	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
357	379	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
359	379	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
462	481	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
526	545	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
137	323	SUPERFAMILY	SSF82693	Multidrug efflux transporter AcrB pore domain; PN1, PN2, PC1 and PC2 subdomains
134	324	Gene3D	G3DSA:3.30.70.1320	Multidrug efflux transporter AcrB pore domain like
451	461	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
313	501	FunFam	G3DSA:1.20.1640.10:FF:000001	Efflux pump membrane transporter
866	871	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
430	452	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
650	832	SUPERFAMILY	SSF82693	Multidrug efflux transporter AcrB pore domain; PN1, PN2, PC1 and PC2 subdomains
183	264	SUPERFAMILY	SSF82714	Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains
183	264	InterPro	IPR027463	Multidrug efflux transporter AcrB TolC docking domain, DN/DC subdomains
808	1003	SUPERFAMILY	SSF82866	Multidrug efflux transporter AcrB transmembrane domain
12	25	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
1003	1018	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
430	450	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
495	999	Gene3D	G3DSA:1.20.1640.10	Multidrug efflux transporter AcrB transmembrane domain
965	975	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
872	892	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
383	405	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	11	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
525	544	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
179	271	Gene3D	G3DSA:3.30.2090.10	Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains
179	271	InterPro	IPR027463	Multidrug efflux transporter AcrB TolC docking domain, DN/DC subdomains
12	34	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
899	921	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
699	781	SUPERFAMILY	SSF82714	Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains
699	781	InterPro	IPR027463	Multidrug efflux transporter AcrB TolC docking domain, DN/DC subdomains
481	524	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
976	1002	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
333	355	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
333	352	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
9	494	Gene3D	G3DSA:1.20.1640.10	Multidrug efflux transporter AcrB transmembrane domain
701	789	Gene3D	G3DSA:3.30.2090.10	Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains
701	789	InterPro	IPR027463	Multidrug efflux transporter AcrB TolC docking domain, DN/DC subdomains
545	844	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
40	797	Gene3D	G3DSA:3.30.70.1430	Multidrug efflux transporter AcrB pore domain
6	1002	Pfam	PF00873	AcrB/AcrD/AcrF family
6	1002	InterPro	IPR001036	Acriflavin resistance protein
462	480	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
651	846	Gene3D	G3DSA:3.30.70.1440	Multidrug efflux transporter AcrB pore domain
898	922	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
26	30	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
923	942	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
380	384	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
558	650	Gene3D	G3DSA:3.30.70.1430	Multidrug efflux transporter AcrB pore domain
553	650	SUPERFAMILY	SSF82693	Multidrug efflux transporter AcrB pore domain; PN1, PN2, PC1 and PC2 subdomains
1	1004	PANTHER	PTHR32063	-
1	1004	InterPro	IPR001036	Acriflavin resistance protein
353	358	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 PA4375	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				0.803

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.

137 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.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
3PE	7M4P	Q2FD94	748.1 Da LogP 12.06 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC…`
3YI	6ZOH	P31224	725.8 Da LogP 4.57 TPSA 218.4	3 viol.	Alert	`Cc1c(c2c3c4c1O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C…`
5QF	5NG5	P31224	526.7 Da LogP 3.92 TPSA 80.1	1 viol.	✓ Clean	`CC1(Cc2c(c(nc(c2C#N)SCCc3ccc(c(c3)OC)OC)N4CCN(C…`
8K6	6ZOG	P31224	254.5 Da LogP 7.27 TPSA 0.0	1 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC`
AIC	2RDD	P31224	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](…`
AIX	6VKS	Q5F725	351.4 Da LogP 0.26 TPSA 121.5	✓ Ro5	✓ Clean	`CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@@H](c2…`
AV0	6IIA	P52002	1005.2 Da LogP -1.68 TPSA 357.1	3 viol.	✓ Clean	`CCCCCCCCCCC(CCCCCCCCCC)(CO[C@H]1[C@@H]([C@H]([C…`
C14	4DX5	P31224	198.4 Da LogP 5.71 TPSA 0.0	1 viol.	✓ Clean	`CCCCCCCCCCCCCC`
D10	4DX5	P31224	142.3 Da LogP 4.15 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCCCC`
D12	4DX5	P31224	170.3 Da LogP 4.93 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCCCCCC`
DD9	4DX5	P31224	128.3 Da LogP 3.76 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCCC`
DDQ	6Q4N	P31224	201.4 Da LogP 3.70 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCC[N+](C)(C)[O-]`
DDR	6Q4N	P31224	400.6 Da LogP 5.72 TPSA 72.8	1 viol.	✓ Clean	`CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC`
DM2	2DR6	P31224	543.5 Da LogP 0.00 TPSA 206.1	3 viol.	Alert	`C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3…`
ERY	3AOC	P31224	733.9 Da LogP 1.79 TPSA 193.9	2 viol.	✓ Clean	`CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@](…`
ET	7KGG	Q2FD70	314.4 Da LogP 4.13 TPSA 55.9	✓ Ro5	Alert	`CC[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N`
ETE	5JMN	P31224	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
FUA	5JMN	P31224	516.7 Da LogP 5.67 TPSA 104.1	2 viol.	✓ Clean	`C[C@H]1[C@@H]2CC[C@]3([C@H]([C@]2(CC[C@H]1O)C)[…`
HEX	4DX5	P31224	86.2 Da LogP 2.59 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCC`
LMT	2J8S	P31224	510.6 Da LogP -0.45 TPSA 178.5	3 viol.	✓ Clean	`CCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1…`
LMU	2J8S	P31224	510.6 Da LogP -0.45 TPSA 178.5	3 viol.	✓ Clean	`CCCCCCCCCCCCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O…`
LPX	6ZOH	P31224	453.6 Da LogP 4.46 TPSA 128.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCCN)O`
MIY	2DRD	P31224	457.5 Da LogP 0.19 TPSA 164.6	✓ Ro5	✓ Clean	`CN(C)c1ccc(c2c1C[C@H]3C[C@H]4[C@@H](C(=C(C(=O)[…`
MYS	6ZO6	P31224	212.4 Da LogP 6.10 TPSA 0.0	1 viol.	✓ Clean	`CCCCCCCCCCCCCCC`
OCT	4DX5	P31224	114.2 Da LogP 3.37 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCC`
P3G	5JMN	P31224	250.3 Da LogP 1.11 TPSA 46.2	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCC`
P9D	3W9J	P52002	693.8 Da LogP 0.91 TPSA 212.5	2 viol.	✓ Clean	`CC(C)(C)c1csc(n1)NC(=O)C2=CC3=NC(=C(C(=O)N3C=C2…`
PTY	6OWS	Q2FD70	734.1 Da LogP 11.67 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC…`
PUY	5NC5	P31224	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`CN(C)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H]…`
R16	6ZO6	P31224	226.4 Da LogP 6.49 TPSA 0.0	1 viol.	✓ Clean	`CCCCCCCCCCCCCCCC`
RBT	6ZO9	P31224	847.0 Da LogP 4.62 TPSA 205.5	2 viol.	Alert	`Cc1c(c2c3c4c1O[C@@](C4=O)(O\C=C\[C@@H]([C@H]([C…`
RFP	3AOB	P31224	823.0 Da LogP 4.34 TPSA 220.1	3 viol.	Alert	`Cc1c(c2c3c4c1O[C@@](C4=O)(O\C=C\[C@@H]([C@H]([C…`
XPE	6ZO5	P31224	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`C(COCCOCCOCCOCCOCCOCCOCCOCCOCCO)O`
YQM	7M4P	Q2FD94	558.6 Da LogP 0.14 TPSA 193.7	2 viol.	✓ Clean	`CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(cc(c(c4C(=C3C(=O…`

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
CHEMBL1213376	P31224	—	406.0 Da LogP 4.01 TPSA 46.1	✓ Ro5	✓ Clean	`COc1ccc(CCN2CN=C(SCc3ccc(Cl)cc3)NC2)cc1OC`
CHEMBL313972	P31224	—	302.4 Da LogP 3.57 TPSA 80.9	✓ Ro5	Alert	`C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1`
CHEMBL392589	P31224	—	276.8 Da LogP 4.32 TPSA 40.5	✓ Ro5	Alert	`Oc1ccc(CCCCc2ccc(Cl)cc2)cc1O`
CHEMBL4435985	P31224	—	317.3 Da LogP 3.64 TPSA 46.6	✓ Ro5	✓ Clean	`COc1cccc2cc3c(cc12)C(=O)N(Cc1ccccc1)C3=O`
CHEMBL4448763	P31224	—	337.8 Da LogP 4.30 TPSA 46.6	✓ Ro5	✓ Clean	`COc1cccc2cc3c(cc12)C(=O)N(c1ccccc1Cl)C3=O`
CHEMBL4464070	P31224	—	347.4 Da LogP 3.65 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(CN2C(=O)c3cc4cccc(OC)c4cc3C2=O)cc1`
CHEMBL4476569	P31224	—	283.3 Da LogP 3.24 TPSA 46.6	✓ Ro5	✓ Clean	`COc1cccc2cc3c(cc12)C(=O)N(C(C)(C)C)C3=O`
CHEMBL4516452	P31224	—	269.3 Da LogP 2.85 TPSA 46.6	✓ Ro5	✓ Clean	`COc1cccc2cc3c(cc12)C(=O)N(C(C)C)C3=O`
CHEMBL4548290	P31224	—	297.4 Da LogP 3.63 TPSA 46.6	✓ Ro5	✓ Clean	`CCCCCN1C(=O)c2cc3cccc(OC)c3cc2C1=O`
CHEMBL4560938	P31224	—	347.4 Da LogP 3.65 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccccc1CN1C(=O)c2cc3cccc(OC)c3cc2C1=O`
CHEMBL4582016	P31224	—	331.4 Da LogP 4.21 TPSA 46.6	✓ Ro5	✓ Clean	`CCc1ccccc1N1C(=O)c2cc3cccc(OC)c3cc2C1=O`
CHEMBL4593858	P31224	—	241.2 Da LogP 2.07 TPSA 46.6	✓ Ro5	✓ Clean	`COc1cccc2cc3c(cc12)C(=O)N(C)C3=O`
CHEMBL4739934	P31224	—	445.5 Da LogP 4.47 TPSA 105.2	✓ Ro5	✓ Clean	`CC1(C)CCc2c(Cn3cnnn3)cc3c(OCc4ccc([N+](=O)[O-])…`
CHEMBL4740029	P31224	—	500.6 Da LogP 5.12 TPSA 77.1	2 viol.	✓ Clean	`C=CC(=O)Nc1ccc(COc2cccc3c4c(c(C(=O)N5CCOCC5)cc2…`
CHEMBL4740685	P31224	—	528.5 Da LogP 7.08 TPSA 48.0	2 viol.	✓ Clean	`CC1CN(C(=O)c2cc3c(OCc4c(Cl)cccc4Cl)cccc3c3c2CCC…`
CHEMBL4741175	P31224	—	289.3 Da LogP 1.48 TPSA 110.0	✓ Ro5	Alert	`O=C(NCCc1ccc(O)c(O)c1)c1ccc(O)c(O)c1`
CHEMBL4741889	P31224	—	499.5 Da LogP 6.01 TPSA 48.0	1 viol.	✓ Clean	`CC1(C)CCc2c(C(=O)N3CCOCC3)cc3c(OCc4ccc(C(F)(F)F…`
CHEMBL4742045	P31224	—	271.3 Da LogP 2.38 TPSA 69.6	✓ Ro5	Alert	`Cc1ccc(C(=O)NCCc2ccc(O)c(O)c2)cc1`
CHEMBL4743452	P31224	—	400.5 Da LogP 4.56 TPSA 62.1	✓ Ro5	✓ Clean	`CC1(C)CCc2c(Cn3cnnn3)cc3c(OCc4ccccc4)cccc3c2O1`
CHEMBL4743702	P31224	—	305.3 Da LogP 1.19 TPSA 130.2	1 viol.	Alert	`O=C(NCCc1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1`
CHEMBL4744180	P31224	—	400.5 Da LogP 5.88 TPSA 57.4	1 viol.	✓ Clean	`Cc1ccc(COc2cccc3c4c(c(-c5nnco5)cc23)CCC(C)(C)O4…`
CHEMBL4745847	P31224	—	469.5 Da LogP 4.68 TPSA 91.2	✓ Ro5	✓ Clean	`C=CC(=O)Nc1ccc(COc2cccc3c4c(c(Cn5cnnn5)cc23)CCC…`
CHEMBL4746860	P31224	—	457.5 Da LogP 3.92 TPSA 91.2	✓ Ro5	✓ Clean	`CNC(=O)c1ccc(COc2cccc3c4c(c(Cn5cnnn5)cc23)CCC(C…`
CHEMBL4747765	P31224	—	392.5 Da LogP 5.23 TPSA 65.0	1 viol.	✓ Clean	`COc1cccc(COc2cccc3c4c(c(C(=O)O)cc23)CCC(C)(C)O4…`
CHEMBL4749228	P31224	—	386.5 Da LogP 5.57 TPSA 57.4	1 viol.	✓ Clean	`CC1(C)CCc2c(-c3nnco3)cc3c(OCc4ccccc4)cccc3c2O1`
CHEMBL4749653	P31224	—	400.5 Da LogP 5.88 TPSA 57.4	1 viol.	✓ Clean	`Cc1ccccc1COc1cccc2c3c(c(-c4nnco4)cc12)CCC(C)(C)…`
CHEMBL4749928	P31224	—	431.5 Da LogP 4.99 TPSA 48.0	✓ Ro5	✓ Clean	`CC1(C)CCc2c(C(=O)N3CCOCC3)cc3c(OCc4ccccc4)cccc3…`
CHEMBL4750285	P31224	—	258.3 Da LogP 3.37 TPSA 60.7	✓ Ro5	Alert	`Oc1ccc(CCCCc2ccccc2O)cc1O`
CHEMBL4751565	P31224	—	411.5 Da LogP 5.44 TPSA 81.2	1 viol.	✓ Clean	`CC1(C)CCc2c(-c3nnco3)cc3c(OCc4ccc(C#N)cc4)cccc3…`
CHEMBL4751754	P31224	—	290.3 Da LogP 2.78 TPSA 101.2	✓ Ro5	Alert	`Oc1ccc(CCCCc2cc(O)c(O)c(O)c2)cc1O`
CHEMBL4752288	P31224	—	404.4 Da LogP 5.71 TPSA 57.4	1 viol.	✓ Clean	`CC1(C)CCc2c(-c3nnco3)cc3c(OCc4ccc(F)cc4)cccc3c2…`
CHEMBL4752560	P31224	—	484.5 Da LogP 5.46 TPSA 71.3	1 viol.	✓ Clean	`CC1(C)CCc2c(Cn3cnnn3)cc3c(OCc4ccc(OC(F)(F)F)cc4…`
CHEMBL4752573	P31224	—	431.4 Da LogP 5.48 TPSA 100.5	1 viol.	✓ Clean	`CC1(C)CCc2c(-c3nnco3)cc3c(OCc4ccc([N+](=O)[O-])…`
CHEMBL4754723	P31224	—	366.5 Da LogP 6.56 TPSA 40.5	1 viol.	Alert	`Oc1ccc(CCCCc2cc3cccc4ccc5cccc2c5c43)cc1O`
CHEMBL4754781	P31224	—	287.3 Da LogP 1.23 TPSA 121.6	✓ Ro5	Alert	`Nc1cc(N)cc(C(=O)NCCc2ccc(O)c(O)c2)c1`
CHEMBL4755756	P31224	—	362.4 Da LogP 5.22 TPSA 55.8	1 viol.	✓ Clean	`CC1(C)CCc2c(C(=O)O)cc3c(OCc4ccccc4)cccc3c2O1`
CHEMBL4756002	P31224	—	321.2 Da LogP 4.43 TPSA 40.5	✓ Ro5	Alert	`Oc1ccc(CCCCc2ccc(Br)cc2)cc1O`
CHEMBL4761026	P31224	—	272.3 Da LogP 1.65 TPSA 95.6	✓ Ro5	Alert	`Nc1ccccc1C(=O)NCCc1ccc(O)c(O)c1`
CHEMBL4763458	P31224	—	260.3 Da LogP 2.68 TPSA 80.9	✓ Ro5	Alert	`Oc1ccc(CCCc2ccc(O)c(O)c2)cc1O`
CHEMBL4763478	P31224	—	303.4 Da LogP 3.34 TPSA 47.6	✓ Ro5	✓ Clean	`CC1(C)CC(=O)c2ccc(OCCNC3CCCC3)cc2O1`
CHEMBL4777095	P31224	—	316.4 Da LogP 4.24 TPSA 80.9	✓ Ro5	Alert	`Oc1ccc(CCCCCCCc2ccc(O)c(O)c2)cc1O`
CHEMBL4780061	P31224	—	416.5 Da LogP 5.58 TPSA 66.6	1 viol.	✓ Clean	`COc1cccc(COc2cccc3c4c(c(-c5nnco5)cc23)CCC(C)(C)…`
CHEMBL4787586	P31224	—	461.6 Da LogP 5.00 TPSA 57.2	1 viol.	✓ Clean	`COc1cccc(COc2cccc3c4c(c(C(=O)N5CCOCC5)cc23)CCC(…`
CHEMBL4788236	P31224	—	302.4 Da LogP 3.85 TPSA 80.9	✓ Ro5	Alert	`Oc1ccc(CCCCCCc2ccc(O)c(O)c2)cc1O`
CHEMBL4790246	P31224	—	288.3 Da LogP 3.46 TPSA 80.9	✓ Ro5	Alert	`Oc1ccc(CCCCCc2ccc(O)c(O)c2)cc1O`
CHEMBL4796256	P31224	—	418.4 Da LogP 4.34 TPSA 88.4	✓ Ro5	✓ Clean	`CC1(C)CC(=O)c2ccc(OCC(=O)Nc3ccc(C#N)c(C(F)(F)F)…`
CHEMBL4796632	P31224	—	538.5 Da LogP 6.53 TPSA 48.0	2 viol.	✓ Clean	`CC1CN(C(=O)c2cc3c(OCc4ccc(Br)cc4)cccc3c3c2CCC(C…`
CHEMBL4799614	P31224	—	272.3 Da LogP 1.65 TPSA 95.6	✓ Ro5	Alert	`Nc1ccc(C(=O)NCCc2ccc(O)c(O)c2)cc1`
CHEMBL4799913	P31224	—	277.4 Da LogP 2.81 TPSA 47.6	✓ Ro5	✓ Clean	`CC(C)NCCOc1ccc2c(c1)OC(C)(C)CC2=O`
CHEMBL5393915	P31224	—	506.7 Da LogP 5.56 TPSA 74.0	2 viol.	✓ Clean	`CC1(C)CCc2c(C(=O)N3CCOCC3)cc3c(OCCCSc4ccc(N)cc4…`
CHEMBL5406496	P31224	—	529.7 Da LogP 4.62 TPSA 54.5	1 viol.	✓ Clean	`CC1(C)CCc2c(C(=O)N3CCOCC3)cc3c(OCCN4CCN(c5ccccc…`
CHEMBL5429556	P31224	—	505.6 Da LogP 5.27 TPSA 66.5	2 viol.	✓ Clean	`COc1ccc(OCCCOc2cccc3c4c(c(C(=O)N5CCOCC5)cc23)CC…`
CHEMBL5439886	P31224	—	519.6 Da LogP 4.96 TPSA 94.5	1 viol.	✓ Clean	`CC1(C)CCc2c(C(=O)N3CCOCC3)cc3c(OCCCOc4cccc(C(=O…`

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
ZINC100053689	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H]…`
ZINC102190506	1.000	467.5 Da LogP 4.25 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CC…`
ZINC12342	1.000	302.4 Da LogP 3.57 TPSA 80.9	✓ Ro5	Alert	`C[C@@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1`
ZINC12501520	1.000	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1580161	1.000	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	1.000	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	1.000	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1849937	1.000	201.4 Da LogP 3.70 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCC[N+](C)(C)[O-]`
ZINC2008702	1.000	243.4 Da LogP 4.87 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC[N+](C)(C)[O-]`
ZINC2039285652	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285654	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285655	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039372	1.000	229.4 Da LogP 4.48 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)[O-]`
ZINC2053493146	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2053493147	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2053493148	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2516963	1.000	215.4 Da LogP 4.09 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCC[N+](C)(C)[O-]`
ZINC252695223	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC252695225	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC34317654	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC3874716	1.000	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4283769	1.000	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC44076059	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4521548	1.000	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC5178829	1.000	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830	1.000	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC53147178	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@@H…`
ZINC53147179	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@@H]…`
ZINC5351406	1.000	406.0 Da LogP 4.01 TPSA 46.1	✓ Ro5	✓ Clean	`COc1ccc(CCN2CN=C(SCc3ccc(Cl)cc3)NC2)cc1OC`
ZINC56472	1.000	302.4 Da LogP 3.57 TPSA 80.9	✓ Ro5	Alert	`C[C@@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1`
ZINC56474	1.000	302.4 Da LogP 3.57 TPSA 80.9	✓ Ro5	Alert	`C[C@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1`
ZINC5859031	1.000	294.4 Da LogP 1.13 TPSA 55.4	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCC`
ZINC58994963	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@@H]…`
ZINC59065899	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@H](O)[C@@H](n…`
ZINC59817042	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@H](…`
ZINC59817043	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@@H](N)C(=O)N[C@H]2[C@H](O)[C@@H](n3…`
ZINC59817045	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@@H](N)C(=O)N[C@H]2[C@H](O)[C@H](n3c…`
ZINC5997860	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC61389312	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@H](…`
ZINC70669940	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC70669941	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC70669942	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC70669943	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC71789712	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@H]…`
ZINC73333306	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@H](n…`
ZINC73333309	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@@H](…`
ZINC73333313	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@H](O)[C@@H](n3c…`
ZINC73333316	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@H](O)[C@H](n3cn…`
ZINC86002923	1.000	426.5 Da LogP -2.79 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)…`

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.