Protein profile

KP13_03455

Acriflavin resistance family protein

Genome: KpKP13

Gene: AHE45831.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GPK5

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Amino acids 1030

Annotations 5

Features 86

PDB binders 33

Druggability 0.984

Overview

Basic information about this protein and its source genome.

Accession: KP13_03455
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE45831.1
Status: annotated
Amino acids: 1030
Structure source: AlphaFold + ColabFold

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: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: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: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
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 40.856
DEG E-value: 0.0
Localization: CytoplasmicMembrane
ColabFold pLDDT: 90.22

Selected Druggability evidence

AlphaFold / UniProt model

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 0.984

Structure A0A0H3GPK5

Pocket Pocket 65

P2Rank 0.896

Structure A0A0H3GPK5

Pocket Pocket 1

ColabFold model

FPocket 0.688 · Pocket 45

P2Rank 0.974 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 34 / 4744 genomes with a hit

Normalized 0.007

Sequence

Primary amino-acid sequence viewer.

MLTFFIRRPRFAMVIALLLTFVGAVSLKLIPVEQYPAITPPVVNVSASWPGASASDVAEAIAAPLETQLNGVDHMLYMESTSSDEGTYRLSITFAAGTDADLAAIDVQNRVAQALAQLPAEVQQNGVQVRKRASNLLMGVSLYSPLGTLSPLFVSNYASTQVREALARLPGVGEVQMFGARDYSMRIWLRPDRMNALNITTDDVAQALREQNVQGAAGQVGTPPVFNGQQQTLTINGLGRLNEAASFGEIIIRRGAQGQLVRLADVATIELGARSYSSGAQLNGKASAYLGIYPTPTANALQVASAVRAELNRLHTRFPADLTWEVKFDTTRFVAATIKEIGVSLALTLLAVVVVVSLFLQSWRATLIVVLAIPVSLIGTFAVLYLLGYSANTLSLFAIILALTMVVDDAIVVVENVETKMAEGLDRLQATAQALRQIAGPVIATTLVLLAVFVPVALLPGIVGELYRQFAVTLSTAVALSSLVALTLTPALCALLLRPRPARPAAVWRAFNRLLDGTRDGYGRLVGWMNRRPWLALAATVAAGALVAFSFTSMPKGFLPQEDQGYLFASVQLPEAASLERTEAVMAQARKLLMANPAVEDVIQVSGFNILNGTSASNGGFISVMLKDWHQRPPLDAVMADIQRQLLSLPEATIMTFAPPTLPGLGNASGFDLRIMAQAGQSSAELEQVTREILQLANQHPQLSRVFTTWSSNVPQLTLTVDRDRAALLDVPVAQIFSSLQTAFGGTRAGDFSRNNRVYHVVMQNEMQWRERAEQISELYVRSRDGERVRLSNLVTITPTVGAPFIQQYNQFPSVSVSGSAAEGVSSRTAMAAMEQILQAHLPPGYDYAWSGISWQEQQTGNQAVWIVLAAVAMAWLFLVAQYESWTLPASVMLSVLFAIGGALLWLWTAGYANDVYVQIGLVLLIALAAKNAILIVEFARSRREEGLSIVDAAREGATRRFRAVMMTAVSFIIGIMPMMLATGAGAQSRRIIGTTVFSGMLVATMVGILFIPSLYVLFQRMRELAHRRG

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 GO

Gene Ontology (GO)

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: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: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: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.

86 records

Show feature table

Start	End	DB	Term	Name
28	340	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
8	32	PRINTS	PR00702	Acriflavin resistance protein family signature
8	32	InterPro	IPR001036	Acriflavin resistance protein
445	468	PRINTS	PR00702	Acriflavin resistance protein family signature
445	468	InterPro	IPR001036	Acriflavin resistance protein
337	360	PRINTS	PR00702	Acriflavin resistance protein family signature
337	360	InterPro	IPR001036	Acriflavin resistance protein
392	416	PRINTS	PR00702	Acriflavin resistance protein family signature
392	416	InterPro	IPR001036	Acriflavin resistance protein
618	632	PRINTS	PR00702	Acriflavin resistance protein family signature
618	632	InterPro	IPR001036	Acriflavin resistance protein
470	493	PRINTS	PR00702	Acriflavin resistance protein family signature
470	493	InterPro	IPR001036	Acriflavin resistance protein
549	566	PRINTS	PR00702	Acriflavin resistance protein family signature
549	566	InterPro	IPR001036	Acriflavin resistance protein
36	54	PRINTS	PR00702	Acriflavin resistance protein family signature
36	54	InterPro	IPR001036	Acriflavin resistance protein
364	385	PRINTS	PR00702	Acriflavin resistance protein family signature
364	385	InterPro	IPR001036	Acriflavin resistance protein
389	393	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
367	389	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
964	985	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
916	937	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
136	331	SUPERFAMILY	SSF82693	Multidrug efflux transporter AcrB pore domain; PN1, PN2, PC1 and PC2 subdomains
418	437	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
1	1020	Pfam	PF00873	AcrB/AcrD/AcrF family
1	1020	InterPro	IPR001036	Acriflavin resistance protein
180	279	Gene3D	G3DSA:3.30.2090.10	Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains
180	279	InterPro	IPR027463	Multidrug efflux transporter AcrB TolC docking domain, DN/DC subdomains
7	512	Gene3D	G3DSA:1.20.1640.10	Multidrug efflux transporter AcrB transmembrane domain
864	881	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
38	813	Gene3D	G3DSA:3.30.70.1430	Multidrug efflux transporter AcrB pore domain
11	22	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
394	417	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
717	805	Gene3D	G3DSA:3.30.2090.10	Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains
717	805	InterPro	IPR027463	Multidrug efflux transporter AcrB TolC docking domain, DN/DC subdomains
915	937	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
555	863	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
665	864	Gene3D	G3DSA:3.30.70.1440	Multidrug efflux transporter AcrB pore domain
665	850	SUPERFAMILY	SSF82693	Multidrug efflux transporter AcrB pore domain; PN1, PN2, PC1 and PC2 subdomains
864	881	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
965	987	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
341	360	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
997	1019	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
567	664	Gene3D	G3DSA:3.30.70.1430	Multidrug efflux transporter AcrB pore domain
534	551	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
824	1020	SUPERFAMILY	SSF82866	Multidrug efflux transporter AcrB transmembrane domain
367	388	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
2	1024	PANTHER	PTHR32063	-
2	1024	InterPro	IPR001036	Acriflavin resistance protein
882	887	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
38	131	SUPERFAMILY	SSF82693	Multidrug efflux transporter AcrB pore domain; PN1, PN2, PC1 and PC2 subdomains
361	366	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
438	460	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
534	554	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
438	458	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1020	1030	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
298	498	SUPERFAMILY	SSF82866	Multidrug efflux transporter AcrB transmembrane domain
888	910	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
498	533	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
1	1022	NCBIfam	TIGR00915	efflux RND transporter permease subunit
1	1022	InterPro	IPR004764	Multidrug resistance protein MdtF-like
715	801	SUPERFAMILY	SSF82714	Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains
715	801	InterPro	IPR027463	Multidrug efflux transporter AcrB TolC docking domain, DN/DC subdomains
997	1019	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
938	963	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
888	910	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
395	417	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
470	497	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
133	332	Gene3D	G3DSA:3.30.70.1320	Multidrug efflux transporter AcrB pore domain like
513	1017	Gene3D	G3DSA:1.20.1640.10	Multidrug efflux transporter AcrB transmembrane domain
370	495	ProSiteProfiles	PS50156	Sterol-sensing domain (SSD) profile.
370	495	InterPro	IPR000731	Sterol-sensing domain
475	497	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	10	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
183	272	SUPERFAMILY	SSF82714	Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains
183	272	InterPro	IPR027463	Multidrug efflux transporter AcrB TolC docking domain, DN/DC subdomains
986	996	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
562	664	SUPERFAMILY	SSF82693	Multidrug efflux transporter AcrB pore domain; PN1, PN2, PC1 and PC2 subdomains
38	138	FunFam	G3DSA:3.30.70.1430:FF:000001	Efflux pump membrane transporter
341	360	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
23	27	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
911	915	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
459	469	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	27	Phobius	SIGNAL_PEPTIDE	Signal peptide region
326	507	FunFam	G3DSA:1.20.1640.10:FF:000001	Efflux pump membrane transporter

3D Structure

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

Loading 3D structure...

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Structural evidence

0 + 2

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0H3GPK5	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_03455	ColabFold	—	—	full sequence	—	Loaded

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
65				0.984
64				0.918
67				0.473
66				0.463

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	15.18	0.748
2	12.21	0.643
3	7.05	0.365
4	6.19	0.308
5	4.58	0.198

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
45				0.688
67				0.47
61				0.45
71				0.215

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	18.8	0.83
2	16.57	0.781
3	8.85	0.474
4	7.38	0.386
5	7.1	0.368

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.

136 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](…`
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
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`
ZINC13704471	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O…`
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`
ZINC1607283	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)…`
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-]`
ZINC2039372	1.000	229.4 Da LogP 4.48 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)[O-]`
ZINC239222141	1.000	733.9 Da LogP 1.79 TPSA 193.9	2 viol.	✓ Clean	`CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O…`
ZINC239222142	1.000	733.9 Da LogP 1.79 TPSA 193.9	2 viol.	✓ Clean	`CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O…`
ZINC239415425	1.000	733.9 Da LogP 1.79 TPSA 193.9	2 viol.	✓ Clean	`CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O…`
ZINC239415426	1.000	733.9 Da LogP 1.79 TPSA 193.9	2 viol.	✓ Clean	`CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O…`
ZINC2516963	1.000	215.4 Da LogP 4.09 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCC[N+](C)(C)[O-]`
ZINC2568903	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H](N)c3ccccc3)C(=…`
ZINC34317654	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC3649954	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)[C@@H](N)c3ccccc3)C(…`
ZINC3830217	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)…`
ZINC3830218	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O…`
ZINC3830219	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O…`
ZINC3874716	1.000	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4062610	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=…`
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`
ZINC4523361	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@@H](NC(=O)[C@@H](N)c3ccccc3)C(=…`
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`
ZINC5497159	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=…`
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](…`
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…`

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.