Protein profile

KP13_04943

Multidrug resistance protein mdtG

Genome: KpKP13

Gene: AHE45305.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GRF1

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Amino acids 408

Annotations 3

Features 61

PDB binders 0

Druggability 0.866

Overview

Basic information about this protein and its source genome.

Accession: KP13_04943
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE45305.1
Status: annotated
Amino acids: 408
Structure source: AlphaFold + ColabFold

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: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 (%): 31.429
Human E-value: 6.78e-10
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 48.571
DEG E-value: 3.01e-118
Localization: CytoplasmicMembrane
ColabFold pLDDT: 87.83

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 0.866

Structure A0A0H3GRF1

Pocket Pocket 2

P2Rank 0.947

Structure A0A0H3GRF1

Pocket Pocket 1

ColabFold model

FPocket 0.764 · Pocket 25

P2Rank 0.961 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 137 / 4744 genomes with a hit

Normalized 0.029

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 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: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.

61 records

Show feature table

Start	End	DB	Term	Name
9	201	SUPERFAMILY	SSF103473	MFS general substrate transporter
9	201	InterPro	IPR036259	MFS transporter superfamily
211	407	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
211	407	InterPro	IPR036259	MFS transporter superfamily
16	38	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
13	35	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
108	128	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
372	391	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
18	259	Pfam	PF07690	Major Facilitator Superfamily
18	259	InterPro	IPR011701	Major facilitator superfamily
140	160	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
372	394	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
50	72	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
39	49	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
50	72	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
218	242	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
84	102	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
161	171	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
277	287	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
4	402	PANTHER	PTHR43414	MULTIDRUG RESISTANCE PROTEIN MDTG
172	191	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
103	107	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
108	130	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
142	164	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
129	139	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
222	244	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	404	Hamap	MF_01528	Multidrug resistance protein MdtG [mdtG].
1	404	InterPro	IPR023692	Multidrug resistance protein MdtG
392	408	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
254	276	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
243	253	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
254	276	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
288	306	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
169	191	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
311	331	PRINTS	PR01035	Tetracycline resistance protein signature
311	331	InterPro	IPR001958	Tetracycline resistance protein TetA/multidrug resistance protein MdtG
346	369	PRINTS	PR01035	Tetracycline resistance protein signature
346	369	InterPro	IPR001958	Tetracycline resistance protein TetA/multidrug resistance protein MdtG
85	109	PRINTS	PR01035	Tetracycline resistance protein signature
85	109	InterPro	IPR001958	Tetracycline resistance protein TetA/multidrug resistance protein MdtG
142	164	PRINTS	PR01035	Tetracycline resistance protein signature
142	164	InterPro	IPR001958	Tetracycline resistance protein TetA/multidrug resistance protein MdtG
112	133	PRINTS	PR01035	Tetracycline resistance protein signature
112	133	InterPro	IPR001958	Tetracycline resistance protein TetA/multidrug resistance protein MdtG
23	39	PRINTS	PR01035	Tetracycline resistance protein signature
23	39	InterPro	IPR001958	Tetracycline resistance protein TetA/multidrug resistance protein MdtG
8	202	FunFam	G3DSA:1.20.1250.20:FF:000022	Multidrug resistance protein MdtG
73	83	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
1	15	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
192	217	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
215	401	SUPERFAMILY	SSF103473	MFS general substrate transporter
215	401	InterPro	IPR036259	MFS transporter superfamily
288	310	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
13	400	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
13	400	InterPro	IPR020846	Major facilitator superfamily domain
84	103	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
212	403	FunFam	G3DSA:1.20.1250.20:FF:000020	Multidrug resistance protein MdtG
8	197	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
8	197	InterPro	IPR036259	MFS transporter superfamily
17	392	CDD	cd17391	MFS_MdtG_MDR_like
307	371	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.

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_A0A0H3GRF1	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_04943	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
2				0.866
28				0.564
5				0.453
9				0.24

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	24.41	0.898
2	5.18	0.239
3	2.24	0.055
4	1.31	0.014

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
25				0.764
1				0.425
7				0.335

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	29.06	0.929
2	5.84	0.285
3	1.71	0.03
4	0.83	0.003

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.

135 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
4YH	P0A0J7	—	454.6 Da LogP 5.09 TPSA 64.0	1 viol.	✓ Clean	`CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c…`
8PR	P0A0J7	—	329.4 Da LogP 3.33 TPSA 39.7	✓ Ro5	✓ Clean	`c1cc(ccc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)F`
CEL	P0A0J7	—	381.4 Da LogP 3.51 TPSA 78.0	✓ Ro5	✓ Clean	`Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F`
CHEMBL1084589	P0A0J7	—	468.6 Da LogP 4.23 TPSA 91.4	✓ Ro5	Alert	`CCOC(=O)C1=CN(C2CC2)c2c(cc(N)c(N3CCC4=C(C3)/C(=…`
CHEMBL1085319	P0A0J7	—	454.6 Da LogP 3.92 TPSA 91.4	✓ Ro5	Alert	`CCOC(=O)C1=CN(C2CC2)c2cc(N3CCC4=C(C3)/C(=N/O)C(…`
CHEMBL1085320	P0A0J7	—	454.6 Da LogP 3.84 TPSA 80.4	✓ Ro5	Alert	`CCOC(=O)C1=CN(C2CC2)c2cc(N3CCC4=C(C3)/C(=N\OC)C…`
CHEMBL1087296	P0A0J7	—	271.3 Da LogP 2.61 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCC1`
CHEMBL12089	P0A0J7	—	371.8 Da LogP 0.10 TPSA 40.8	✓ Ro5	✓ Clean	`COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl…`
CHEMBL141664	P0A0J7	—	324.4 Da LogP 4.16 TPSA 44.8	✓ Ro5	✓ Clean	`C=CCOc1ccc(C(=O)/C=C/c2cccc(OC)c2OC)cc1`
CHEMBL142493	P0A0J7	—	284.3 Da LogP 3.31 TPSA 55.8	✓ Ro5	✓ Clean	`COc1cccc(/C=C/C(=O)c2ccc(O)cc2)c1OC`
CHEMBL144721	P0A0J7	—	298.3 Da LogP 3.61 TPSA 44.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)c2ccccc2OC)c(OC)c1`
CHEMBL145203	P0A0J7	—	341.4 Da LogP 3.67 TPSA 48.0	✓ Ro5	✓ Clean	`COc1ccc(C(=O)/C=C/c2cccc(N(C)C)c2)c(OC)c1OC`
CHEMBL145666	P0A0J7	—	314.3 Da LogP 3.31 TPSA 65.0	✓ Ro5	✓ Clean	`COc1cc(OC)c(/C=C/C(=O)c2ccc(O)cc2)c(OC)c1`
CHEMBL148216	P0A0J7	—	358.4 Da LogP 3.63 TPSA 63.2	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)c2ccc(OC)c(OC)c2OC)cc(OC)c1`
CHEMBL1630217	P0A0J7	—	622.1 Da LogP 3.75 TPSA 99.7	1 viol.	✓ Clean	`COc1ccc2c(Cc3cccc(-c4cc5cc([N+](=O)[O-])ccc5[nH…`
CHEMBL1630218	P0A0J7	—	622.1 Da LogP 3.75 TPSA 99.7	1 viol.	✓ Clean	`COc1ccc2c(Cc3ccc(-c4cc5cc([N+](=O)[O-])ccc5[nH]…`
CHEMBL1642586	P0A0J7	—	724.7 Da LogP 4.72 TPSA 222.6	3 viol.	✓ Clean	`C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)…`
CHEMBL1651180	P0A0J7	—	378.5 Da LogP 5.41 TPSA 34.6	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN(CC)CC)c3ccccc3n2)cc1`
CHEMBL2048632	P0A0J7	—	452.9 Da LogP 4.88 TPSA 107.1	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2-c2cc…`
CHEMBL2158992	P0A0J7	—	313.4 Da LogP 3.66 TPSA 29.5	✓ Ro5	✓ Clean	`CN(C)CCOc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1`
CHEMBL2158993	P0A0J7	—	385.5 Da LogP 3.55 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(C(=O)/C=C/c2cccc(OCCN(C)C)c2)c(OC)c1OC`
CHEMBL2158994	P0A0J7	—	295.4 Da LogP 3.52 TPSA 29.5	✓ Ro5	✓ Clean	`CN(C)CCOc1ccc(C(=O)/C=C/c2ccccc2)cc1`
CHEMBL2158995	P0A0J7	—	284.3 Da LogP 3.31 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1OC`
CHEMBL2158996	P0A0J7	—	338.4 Da LogP 3.61 TPSA 72.8	✓ Ro5	✓ Clean	`C=CCOc1ccccc1C(=O)/C=C/c1ccc(OCC(=O)O)cc1`
CHEMBL2158997	P0A0J7	—	313.4 Da LogP 3.66 TPSA 29.5	✓ Ro5	✓ Clean	`CN(C)CCOc1ccc(C(=O)/C=C/c2ccccc2F)cc1`
CHEMBL2158998	P0A0J7	—	387.5 Da LogP 5.32 TPSA 38.8	1 viol.	✓ Clean	`CN(C)CCOc1ccc(C(=O)/C=C/c2ccc(Oc3ccccc3)cc2)cc1`
CHEMBL2158999	P0A0J7	—	338.5 Da LogP 3.59 TPSA 32.8	✓ Ro5	Alert	`CN(C)CCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)cc1`
CHEMBL2159000	P0A0J7	—	388.4 Da LogP 4.82 TPSA 61.8	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)c2cccc(OC(=O)c3ccccc3)c2)cc(OC…`
CHEMBL2159001	P0A0J7	—	320.4 Da LogP 3.39 TPSA 53.3	✓ Ro5	✓ Clean	`CN(C)CCOc1ccc(C(=O)/C=C/c2ccc(C#N)cc2)cc1`
CHEMBL2159002	P0A0J7	—	313.4 Da LogP 3.66 TPSA 29.5	✓ Ro5	✓ Clean	`CN(C)CCOc1ccc(C(=O)/C=C/c2cccc(F)c2)cc1`
CHEMBL223643	P0A0J7	—	1111.3 Da LogP 2.34 TPSA 332.4	3 viol.	✓ Clean	`CC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC…`
CHEMBL224214	P0A0J7	—	204.6 Da LogP 2.16 TPSA 72.0	✓ Ro5	Alert	`N#CC(C#N)=NNc1cccc(Cl)c1`
CHEMBL290185	P0A0J7	—	206.2 Da LogP 1.01 TPSA 58.2	✓ Ro5	✓ Clean	`O=C1NC(=O)/C(=C/c2ccc(F)cc2)N1`
CHEMBL328060	P0A0J7	—	494.5 Da LogP 3.47 TPSA 148.1	✓ Ro5	✓ Clean	`COc1cc([C@H]2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc…`
CHEMBL358518	P0A0J7	—	284.3 Da LogP 3.31 TPSA 66.8	✓ Ro5	✓ Clean	`COc1cc(O)cc(C)c1/C=C/C(=O)c1ccc(O)cc1`
CHEMBL3741903	P0A0J7	—	560.7 Da LogP 4.97 TPSA 109.0	1 viol.	✓ Clean	`CCCCC(=O)NC1(CC(=O)NNc2ccccc2)CCN(C(=O)/C=C/C(=…`
CHEMBL4161736	P0A0J7	—	420.6 Da LogP 5.56 TPSA 43.8	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3ccc(OC)cc3n2)cc1`
CHEMBL4162139	P0A0J7	—	420.6 Da LogP 5.56 TPSA 43.8	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3cc(OC)ccc3n2)cc1`
CHEMBL4163342	P0A0J7	—	438.6 Da LogP 5.43 TPSA 53.1	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN(CC)CC)c3c(OC)cc(OC)cc3n2)c…`
CHEMBL4164426	P0A0J7	—	450.6 Da LogP 5.57 TPSA 53.1	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3cc(OC)c(OC)cc3n2)…`
CHEMBL4164737	P0A0J7	—	408.5 Da LogP 5.42 TPSA 43.8	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN(CC)CC)c3cc(OC)ccc3n2)cc1`
CHEMBL4167074	P0A0J7	—	434.6 Da LogP 5.95 TPSA 43.8	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCCCCC3)c3ccc(OC)cc3n2)cc1`
CHEMBL4168315	P0A0J7	—	511.7 Da LogP 5.90 TPSA 47.1	2 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCN(Cc4ccccc4)CC3)c3ccc(OC…`
CHEMBL4168943	P0A0J7	—	438.6 Da LogP 5.43 TPSA 53.1	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN(CC)CC)c3cc(OC)cc(OC)c3n2)c…`
CHEMBL4169246	P0A0J7	—	408.5 Da LogP 5.42 TPSA 43.8	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN(CC)CC)c3c(OC)cccc3n2)cc1`
CHEMBL4169284	P0A0J7	—	450.6 Da LogP 5.57 TPSA 53.1	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3cc(OC)cc(OC)c3n2)…`
CHEMBL4170063	P0A0J7	—	434.6 Da LogP 5.95 TPSA 43.8	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCCCCC3)c3cc(OC)ccc3n2)cc1`
CHEMBL4170066	P0A0J7	—	558.7 Da LogP 6.16 TPSA 71.5	2 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCc4cc(OC)c(OC)cc4C3)c3cc(…`
CHEMBL4171147	P0A0J7	—	558.7 Da LogP 6.16 TPSA 71.5	2 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCc4cc(OC)c(OC)cc4C3)c3cc(…`
CHEMBL4171241	P0A0J7	—	421.5 Da LogP 3.98 TPSA 55.9	✓ Ro5	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCNCC3)c3cccc(OC)c3n2)cc1`
CHEMBL4172225	P0A0J7	—	464.6 Da LogP 5.96 TPSA 53.1	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCCCCC3)c3cc(OC)cc(OC)c3n2…`
CHEMBL4172372	P0A0J7	—	408.5 Da LogP 5.42 TPSA 43.8	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN(CC)CC)c3ccc(OC)cc3n2)cc1`
CHEMBL4172781	P0A0J7	—	421.5 Da LogP 3.98 TPSA 55.9	✓ Ro5	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCNCC3)c3ccc(OC)cc3n2)cc1`
CHEMBL4174957	P0A0J7	—	528.6 Da LogP 6.15 TPSA 62.3	2 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCc4cc(OC)c(OC)cc4C3)c3ccc…`
CHEMBL4175014	P0A0J7	—	558.7 Da LogP 6.16 TPSA 71.5	2 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN3CCc4cc(OC)c(OC)cc4C3)c3c(O…`
CHEMBL4175717	P0A0J7	—	438.6 Da LogP 5.43 TPSA 53.1	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCN(CC)CC)c3cc(OC)c(OC)cc3n2)c…`
CHEMBL4176162	P0A0J7	—	394.5 Da LogP 5.03 TPSA 43.8	1 viol.	✓ Clean	`CCCOc1ccc(-c2cc(OCCCN(C)C)c3ccc(OC)cc3n2)cc1`
CHEMBL422481	P0A0J7	—	284.3 Da LogP 3.31 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(OC)c(/C=C/C(=O)c2ccc(O)cc2)c1`
CHEMBL434066	P0A0J7	—	284.3 Da LogP 3.31 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)c2ccc(O)cc2)c(OC)c1`
CHEMBL4483762	P0A0J7	—	357.4 Da LogP 2.93 TPSA 65.1	✓ Ro5	✓ Clean	`CCC(/C=C/C(=O)N1CCC[C@@H]1C(=O)OC)=C\c1ccc2c(c1…`
CHEMBL4530442	P0A0J7	—	411.9 Da LogP 3.75 TPSA 75.6	✓ Ro5	✓ Clean	`COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)/C=C/C1=C(Cl)c2…`
CHEMBL463095	P0A0J7	—	298.3 Da LogP 3.62 TPSA 66.8	✓ Ro5	✓ Clean	`COc1c(C)c(O)c(C)c(O)c1C(=O)/C=C/c1ccccc1`
CHEMBL469266	P0A0J7	—	238.2 Da LogP 3.74 TPSA 58.9	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3)cc2c1`
CHEMBL472329	P0A0J7	—	294.4 Da LogP 1.24 TPSA 92.4	✓ Ro5	✓ Clean	`C/C(C=O)=C\CC/C(C)=C/C=C/C(=O)NC[C@H](N)CCO`
CHEMBL4764996	P0A0J7	—	222.2 Da LogP 1.17 TPSA 41.1	✓ Ro5	✓ Clean	`O=C1NC(=S)N/C1=C\c1ccc(F)cc1`
CHEMBL487602	P0A0J7	—	286.5 Da LogP 5.55 TPSA 20.2	1 viol.	✓ Clean	`CC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C`
CHEMBL5180154	P0A0J7	—	442.2 Da LogP 6.17 TPSA 24.4	1 viol.	✓ Clean	`Brc1ccc(C2=NC(c3ccc(Br)cc3)Nc3ccccc32)cc1`
CHEMBL5183287	P0A0J7	—	388.9 Da LogP 5.89 TPSA 24.8	1 viol.	✓ Clean	`C=CCOc1ccc(C2N=C(c3ccccc3)c3cc(Cl)ccc3N2C)cc1`
CHEMBL5184912	P0A0J7	—	326.8 Da LogP 5.03 TPSA 37.5	1 viol.	✓ Clean	`Fc1ccccc1C1=NC(c2ccco2)Nc2ccc(Cl)cc21`
CHEMBL5189886	P0A0J7	—	411.7 Da LogP 6.09 TPSA 15.6	1 viol.	✓ Clean	`CN1c2ccc(Cl)cc2C(c2ccccc2)=NC1c1ccc(Br)cc1`
CHEMBL5195700	P0A0J7	—	284.4 Da LogP 4.65 TPSA 24.4	✓ Ro5	✓ Clean	`c1ccc(C2=NC(c3ccccc3)Nc3ccccc32)cc1`
CHEMBL5197459	P0A0J7	—	344.4 Da LogP 4.67 TPSA 42.8	✓ Ro5	✓ Clean	`COc1ccc(C2N=C(c3ccccc3)c3ccccc3N2)cc1OC`
CHEMBL519793	P0A0J7	—	354.3 Da LogP 3.57 TPSA 84.2	✓ Ro5	✓ Clean	`COc1cc(OC(C)=O)ccc1-c1oc2cc3c(cc2c1C=O)OCO3`
CHEMBL5199021	P0A0J7	—	332.8 Da LogP 5.33 TPSA 15.6	1 viol.	✓ Clean	`CN1c2ccc(Cl)cc2C(c2ccccc2)=NC1c1ccccc1`
CHEMBL520369	P0A0J7	—	494.5 Da LogP 3.47 TPSA 148.1	✓ Ro5	✓ Clean	`COc1cc([C@H]2Oc3c(OC)cc(-c4cc(=O)c5c(O)cc(O)cc5…`
CHEMBL539923	P0A0J7	—	666.5 Da LogP 3.75 TPSA 99.7	1 viol.	✓ Clean	`COc1ccc2c(Cc3ccccc3-c3cc4cc([N+](=O)[O-])ccc4[n…`
CHEMBL5402153	P0A0J7	—	472.5 Da LogP 4.17 TPSA 113.3	✓ Ro5	✓ Clean	`O=C1C=CC[C@@H]([C@H](O)[C@@H](c2ccccc2)c2c(O)cc…`
CHEMBL5409878	P0A0J7	—	472.5 Da LogP 4.17 TPSA 113.3	✓ Ro5	✓ Clean	`O=C1C=CC[C@H]([C@@H](O)[C@H](c2ccccc2)c2c(O)cc3…`
CHEMBL5427043	P0A0J7	—	472.5 Da LogP 4.17 TPSA 113.3	✓ Ro5	✓ Clean	`O=C1C=CC[C@H]([C@@H](O)[C@H](c2ccccc2)c2c(O)cc(…`
CHEMBL5433605	P0A0J7	—	472.5 Da LogP 4.17 TPSA 113.3	✓ Ro5	✓ Clean	`O=C1C=CC[C@@H]([C@@H](O)[C@@H](c2ccccc2)c2c(O)c…`
CHEMBL555456	P0A0J7	—	684.5 Da LogP 3.47 TPSA 109.0	1 viol.	✓ Clean	`COC1=C(OC)c2c[n+]3c(c(OCc4ccccc4-c4cc5cc([N+](=…`
CHEMBL772	P0A0J7	—	608.7 Da LogP 4.17 TPSA 117.8	1 viol.	Alert	`COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4…`
CHEMBL89401	P0A0J7	—	464.4 Da LogP 3.46 TPSA 138.8	✓ Ro5	✓ Clean	`COc1cc([C@H]2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc…`
CHEMBL91638	P0A0J7	—	464.4 Da LogP 3.46 TPSA 138.8	✓ Ro5	✓ Clean	`COc1cc([C@H]2Oc3ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)c…`
Z80	P0A0J7	—	318.9 Da LogP 4.89 TPSA 6.5	✓ Ro5	✓ Clean	`CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl`

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC12403089	1.000	222.2 Da LogP 1.17 TPSA 41.1	✓ Ro5	✓ Clean	`O=C1NC(=S)N/C1=C\c1ccc(F)cc1`
ZINC1531693	1.000	271.3 Da LogP 2.61 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCC1`
ZINC161387	1.000	204.6 Da LogP 2.16 TPSA 72.0	✓ Ro5	Alert	`N#CC(C#N)=NNc1cccc(Cl)c1`
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`
ZINC3881970	1.000	284.3 Da LogP 3.31 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1OC`
ZINC39973	1.000	222.2 Da LogP 1.17 TPSA 41.1	✓ Ro5	✓ Clean	`O=C1NC(=S)N/C1=C/c1ccc(F)cc1`
ZINC44027	1.000	318.9 Da LogP 4.89 TPSA 6.5	✓ Ro5	✓ Clean	`CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21`
ZINC527385	1.000	329.4 Da LogP 3.33 TPSA 39.7	✓ Ro5	✓ Clean	`Fc1ccc([C@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1`
ZINC527386	1.000	329.4 Da LogP 3.33 TPSA 39.7	✓ Ro5	✓ Clean	`Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1`
ZINC527387	1.000	329.4 Da LogP 3.33 TPSA 39.7	✓ Ro5	✓ Clean	`Fc1ccc([C@@H]2CCNC[C@@H]2COc2ccc3c(c2)OCO3)cc1`
ZINC5720288	1.000	284.3 Da LogP 3.31 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(OC)c(/C=C/C(=O)c2ccc(O)cc2)c1`
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`
ZINC12648295	0.936	405.5 Da LogP 4.99 TPSA 39.7	✓ Ro5	✓ Clean	`Fc1ccc(-c2ccc([C@@H]3CCNC[C@H]3COc3ccc4c(c3)OCO…`
ZINC22056448	0.887	440.6 Da LogP 4.79 TPSA 75.0	✓ Ro5	✓ Clean	`COc1cc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)…`
ZINC22056453	0.887	440.6 Da LogP 4.79 TPSA 75.0	✓ Ro5	✓ Clean	`COc1cc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C…`
ZINC32272342	0.887	440.6 Da LogP 4.79 TPSA 75.0	✓ Ro5	✓ Clean	`COc1cc([C@](C#N)(CCCN(C)CCc2ccc(OC)c(OC)c2)C(C)…`
ZINC32272344	0.887	440.6 Da LogP 4.79 TPSA 75.0	✓ Ro5	✓ Clean	`COc1cc([C@@](C#N)(CCCN(C)CCc2ccc(OC)c(OC)c2)C(C…`
ZINC65739555	0.878	440.6 Da LogP 4.70 TPSA 64.0	✓ Ro5	✓ Clean	`COc1ccc(CCN(C)CC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)…`
ZINC65739557	0.878	440.6 Da LogP 4.70 TPSA 64.0	✓ Ro5	✓ Clean	`COc1ccc(CCN(C)CC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C…`
ZINC5443421	0.865	298.3 Da LogP 3.61 TPSA 44.8	✓ Ro5	✓ Clean	`COc1ccc(C(=O)/C=C/c2cc(OC)ccc2OC)cc1`
ZINC406217	0.850	318.9 Da LogP 4.89 TPSA 6.5	✓ Ro5	✓ Clean	`CN(C)CCCN1c2ccccc2Sc2cc(Cl)ccc21`
ZINC38725165	0.837	395.4 Da LogP 3.82 TPSA 78.0	✓ Ro5	✓ Clean	`Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)…`
ZINC4252582	0.825	284.3 Da LogP 3.31 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)c2ccccc2O)c(OC)c1`
ZINC4887085	0.825	284.3 Da LogP 3.31 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C\C(=O)c2ccccc2O)c(OC)c1`
ZINC68185	0.825	245.3 Da LogP 2.05 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccc2c(c1)OCO2)N1CCCC1`
ZINC59807443	0.816	341.4 Da LogP 3.20 TPSA 49.0	✓ Ro5	✓ Clean	`COc1ccc([C@H]2CCNC[C@@H]2COc2ccc3c(c2)OCO3)cc1`
ZINC65739633	0.816	341.4 Da LogP 3.20 TPSA 49.0	✓ Ro5	✓ Clean	`COc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1`
ZINC3997984	0.816	328.4 Da LogP 3.62 TPSA 54.0	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)c2ccc(OC)cc2OC)c(OC)c1`
ZINC6897536	0.816	270.3 Da LogP 3.00 TPSA 66.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1O`
ZINC1678575	0.814	428.5 Da LogP 2.93 TPSA 73.0	✓ Ro5	Alert	`COC(=O)[C@H]1[C@@H](OC)[C@@H](OC)C[C@H]2CN3CCc4…`
ZINC169302393	0.814	428.5 Da LogP 2.93 TPSA 73.0	✓ Ro5	Alert	`COC(=O)[C@@H]1[C@@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5…`
ZINC247929737	0.814	428.5 Da LogP 2.93 TPSA 73.0	✓ Ro5	Alert	`COC(=O)[C@H]1[C@H](OC)[C@H](OC)C[C@H]2CN3CCc4c(…`
ZINC247929739	0.814	428.5 Da LogP 2.93 TPSA 73.0	✓ Ro5	Alert	`COC(=O)[C@H]1[C@H](OC)[C@@H](OC)C[C@H]2CN3CCc4c…`
ZINC4213849	0.814	428.5 Da LogP 2.93 TPSA 73.0	✓ Ro5	Alert	`COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4…`
ZINC5063186	0.814	428.5 Da LogP 2.93 TPSA 73.0	✓ Ro5	Alert	`COC(=O)[C@@H]1[C@@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5…`
ZINC5063187	0.814	428.5 Da LogP 2.93 TPSA 73.0	✓ Ro5	Alert	`COC(=O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c…`
ZINC3814698	0.814	385.3 Da LogP 3.34 TPSA 78.0	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)…`
ZINC22055494	0.813	311.4 Da LogP 3.19 TPSA 39.7	✓ Ro5	✓ Clean	`c1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1`
ZINC4802487	0.806	328.4 Da LogP 3.62 TPSA 54.0	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1OC`
ZINC5160811	0.806	328.4 Da LogP 3.62 TPSA 54.0	✓ Ro5	✓ Clean	`COc1ccc(/C=C\C(=O)c2ccc(OC)c(OC)c2)cc1OC`
ZINC6338457	0.805	298.3 Da LogP 3.70 TPSA 55.8	✓ Ro5	✓ Clean	`CCOc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1OC`
ZINC8322506	0.805	282.3 Da LogP 3.91 TPSA 35.5	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)c2ccccc2C)c(OC)c1`

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.