Protein profile

PA2018

multidrug efflux protein

Genome: NC_002516.2

Gene: amrB PA2018 Structure source: AlphaFold UniProt G3XCW2 UniProt Q9RG59

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Amino acids 1045

Annotations 9

Features 83

PDB binders 34

Druggability 0.891

Overview

Basic information about this protein and its source genome.

Accession: PA2018
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: amrB PA2018
Status: annotated
Amino acids: 1045
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:0015562 Enables the transfer of a specific substance or related group of substances from the inside of the cell to the outside of the cell across a membrane. 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:0046677 Any process that results in a change in state or activity of a cell or an organism (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of an antibiotic stimulus. An antibiotic is a chemical substance produced by a microorganism which has the capacity to inhibit the growth of or to kill other microorganisms. GO:0009636 Any process that results in a change in state or activity of a cell or an organism (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of a toxic stimulus. 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: No hit
Gut microbiome off-target: hit
Essential (DEG): Y
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 0.891

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MARFFIDRPVFAWVISLLIVLAGVLAIRFLPVAQYPDIAPPVVNVSASYPGASAKVVEEAVTAIIEREMNGAPGLLYTKATSSTGQASLTLTFRQGVNADLAAVEVQNRLKIVESRLPESVRRDGIYVEKAADSIQLIVTLTSSSGRYDAMELGEIASSNVLQALRRVEGVGKVETWGAEYAMRIWPDPAKLTSMNLSASDLVNAVRRHNARLTVGDIGNLGVPDSAPISATVKVDDTLVTPEQFGEIPLRIRADGGAIRLRDVARVEFGQSEYGFVSRVNQMTATGLAVKMAPGSNAVATAKRIRATLDELSRYFPEGVSYNIPYDTSAFVEISIRKVVSTLLEAMLLVFAVMYLFMQNFRATLIPTLVVPVALLGTFTVMLGLGFSINVLTMFGMVLAIGILVDDAIIVVENVERLMAEEGLSPHDATVKAMRQISGAIVGITVVLVSVFVPMAFFSGAVGNIYRQFAVTLAVSIGFSAFLALSLTPALCATLLRPIDADHHEKRGFFGWFNRAFLRLTGRYRNAVAGILARPIRWMLVYTLVIGVVALLFVRLPQAFLPEEDQGDFMIMVMQPEGTPMAETMANVGDVERYLAEHEPVAYAYAVGGFSLYGDGTSSAMIFATLKDWSERREASQHVGAIVERINQRFAGLPNRTVYAMNSPPLPDLGSTSGFDFRLQDRGGVGYEALVKARDQLLARAAEDPRLANVMFAGQGEAPQIRLDIDRRKAETLGVSMDEINTTLAVMFGSDYIGDFMHGSQVRKVVVQADGAKRLGIDDIGRLHVRNEQGEMVPLATFAKAAWTLGPPQLTRYNGYPSFNLEGQAAPGYSSGEAMQAMEQLMQGLPEGIAHEWSGQSFEERLSGAQAPALFALSVLIVFLALAALYESWSIPLAVILVVPLGVLGALLGVSLRGLPNDIYFKVGLITIIGLSAKNAILIIEVAKDHYQEGMSLLQATLEAARLRLRPIVMTSLAFGFGVVPLALSSGAGSGAQVAIGTGVLGGIVTATVLAVFLVPLFFLVVGRLFRLRKAPRTGNSPQIPTEQA

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

9 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:0015562 Enables the transfer of a specific substance or related group of substances from the inside of the cell to the outside of the cell across a membrane.
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:0046677 Any process that results in a change in state or activity of a cell or an organism (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of an antibiotic stimulus. An antibiotic is a chemical substance produced by a microorganism which has the capacity to inhibit the growth of or to kill other microorganisms.
GO:0009636 Any process that results in a change in state or activity of a cell or an organism (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of a toxic stimulus.
GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
GO:0042908 The directed movement of a xenobiotic into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore. 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: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.

83 records

Show feature table

Start	End	DB	Term	Name
920	942	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
2	1029	PANTHER	PTHR32063	-
2	1029	InterPro	IPR001036	Acriflavin resistance protein
1000	1022	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
497	538	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
132	330	Gene3D	G3DSA:3.30.70.1320	Multidrug efflux transporter AcrB pore domain like
10	21	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
10	32	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
322	509	FunFam	G3DSA:1.20.1640.10:FF:000001	Efflux pump membrane transporter
721	809	Gene3D	G3DSA:3.30.2090.10	Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains
721	809	InterPro	IPR027463	Multidrug efflux transporter AcrB TolC docking domain, DN/DC subdomains
416	435	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
469	491	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
996	1023	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
893	913	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
135	329	SUPERFAMILY	SSF82693	Multidrug efflux transporter AcrB pore domain; PN1, PN2, PC1 and PC2 subdomains
1	1032	NCBIfam	TIGR00915	efflux RND transporter permease subunit
1	1032	InterPro	IPR004764	Multidrug resistance protein MdtF-like
38	137	FunFam	G3DSA:3.30.70.1430:FF:000001	Efflux pump membrane transporter
358	368	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
538	560	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
437	459	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
719	805	SUPERFAMILY	SSF82714	Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains
719	805	InterPro	IPR027463	Multidrug efflux transporter AcrB TolC docking domain, DN/DC subdomains
38	130	SUPERFAMILY	SSF82693	Multidrug efflux transporter AcrB pore domain; PN1, PN2, PC1 and PC2 subdomains
515	1019	Gene3D	G3DSA:1.20.1640.10	Multidrug efflux transporter AcrB transmembrane domain
1	26	Phobius	SIGNAL_PEPTIDE	Signal peptide region
339	357	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
38	817	Gene3D	G3DSA:3.30.70.1430	Multidrug efflux transporter AcrB pore domain
985	995	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	9	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
569	668	Gene3D	G3DSA:3.30.70.1430	Multidrug efflux transporter AcrB pore domain
395	415	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
864	886	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1024	1045	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
669	867	Gene3D	G3DSA:3.30.70.1440	Multidrug efflux transporter AcrB pore domain
803	1025	SUPERFAMILY	SSF82866	Multidrug efflux transporter AcrB transmembrane domain
557	866	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
893	915	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	1022	Pfam	PF00873	AcrB/AcrD/AcrF family
1	1022	InterPro	IPR001036	Acriflavin resistance protein
469	496	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
181	270	SUPERFAMILY	SSF82714	Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains
181	270	InterPro	IPR027463	Multidrug efflux transporter AcrB TolC docking domain, DN/DC subdomains
458	468	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
943	962	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
22	26	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
7	514	Gene3D	G3DSA:1.20.1640.10	Multidrug efflux transporter AcrB transmembrane domain
369	389	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
295	497	SUPERFAMILY	SSF82866	Multidrug efflux transporter AcrB transmembrane domain
867	886	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
963	985	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
469	492	PRINTS	PR00702	Acriflavin resistance protein family signature
469	492	InterPro	IPR001036	Acriflavin resistance protein
36	54	PRINTS	PR00702	Acriflavin resistance protein family signature
36	54	InterPro	IPR001036	Acriflavin resistance protein
551	568	PRINTS	PR00702	Acriflavin resistance protein family signature
551	568	InterPro	IPR001036	Acriflavin resistance protein
362	383	PRINTS	PR00702	Acriflavin resistance protein family signature
362	383	InterPro	IPR001036	Acriflavin resistance protein
618	632	PRINTS	PR00702	Acriflavin resistance protein family signature
618	632	InterPro	IPR001036	Acriflavin resistance protein
8	32	PRINTS	PR00702	Acriflavin resistance protein family signature
8	32	InterPro	IPR001036	Acriflavin resistance protein
390	414	PRINTS	PR00702	Acriflavin resistance protein family signature
390	414	InterPro	IPR001036	Acriflavin resistance protein
444	467	PRINTS	PR00702	Acriflavin resistance protein family signature
444	467	InterPro	IPR001036	Acriflavin resistance protein
335	358	PRINTS	PR00702	Acriflavin resistance protein family signature
335	358	InterPro	IPR001036	Acriflavin resistance protein
919	942	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
27	338	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
963	984	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
365	387	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
436	457	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
390	394	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
539	556	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
564	667	SUPERFAMILY	SSF82693	Multidrug efflux transporter AcrB pore domain; PN1, PN2, PC1 and PC2 subdomains
179	277	Gene3D	G3DSA:3.30.2090.10	Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains
179	277	InterPro	IPR027463	Multidrug efflux transporter AcrB TolC docking domain, DN/DC subdomains
339	361	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
887	892	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
914	918	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

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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 PA2018	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
24				0.891
6				0.732
20				0.573
33				0.338

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.