Protein profile

KP13_07673

Tetracycline resistance protein, TetB

Genome: KpKP13

Gene: ANJ86561.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GUZ8

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Amino acids 497

Annotations 4

Features 64

PDB binders 0

Druggability 0.993

Overview

Basic information about this protein and its source genome.

Accession: KP13_07673
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: ANJ86561.1
Status: annotated
Amino acids: 497
Structure source: AlphaFold + ColabFold

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. GO:0022857 Enables the transfer of a substance, usually a specific substance or a group of related substances, from one side of a membrane to the other. GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other. GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: CytoplasmicMembrane
ColabFold pLDDT: 82.72

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 0.993

Structure A0A0H3GUZ8

Pocket Pocket 1

P2Rank 0.922

Structure A0A0H3GUZ8

Pocket Pocket 1

ColabFold model

FPocket 0.968 · Pocket 3

P2Rank 0.945 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 24 / 4744 genomes with a hit

Normalized 0.005

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0022857 Enables the transfer of a substance, usually a specific substance or a group of related substances, from one side of a membrane to the other.
GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.

Sequence Features

Domain/signature hits from InterPro and related databases.

64 records

Show feature table

Start	End	DB	Term	Name
335	357	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
27	35	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
357	361	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
231	249	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
386	405	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
54	73	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
101	105	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
488	497	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
12	488	SUPERFAMILY	SSF103473	MFS general substrate transporter
12	488	InterPro	IPR036259	MFS transporter superfamily
306	328	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
362	385	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
12	34	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
464	487	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
36	50	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
164	168	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
425	463	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
403	425	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
109	129	PRINTS	PR01036	Tetracycline resistance protein TetB signature
204	222	PRINTS	PR01036	Tetracycline resistance protein TetB signature
19	43	PRINTS	PR01036	Tetracycline resistance protein TetB signature
139	163	PRINTS	PR01036	Tetracycline resistance protein TetB signature
294	304	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
16	249	Gene3D	G3DSA:1.20.1720.10	Multidrug resistance protein D
20	412	Pfam	PF07690	Major Facilitator Superfamily
20	412	InterPro	IPR011701	Major facilitator superfamily
169	190	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
361	383	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
131	141	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
16	492	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
16	492	InterPro	IPR020846	Major facilitator superfamily domain
70	80	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
16	432	NCBIfam	TIGR00711	DHA2 family efflux MFS transporter permease subunit
16	432	InterPro	IPR004638	Drug resistance transporter EmrB-like
406	424	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	14	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
335	356	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
51	69	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
80	102	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
202	219	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	35	Phobius	SIGNAL_PEPTIDE	Signal peptide region
142	163	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
141	163	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
202	219	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
106	130	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
269	291	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
106	128	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
17	225	FunFam	G3DSA:1.20.1720.10:FF:000004	EmrB/QacA family drug resistance transporter
81	100	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
191	201	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
261	495	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
261	495	InterPro	IPR036259	MFS transporter superfamily
167	189	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
220	230	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
12	495	PANTHER	PTHR23501	MAJOR FACILITATOR SUPERFAMILY
30	415	CDD	cd17502	MFS_Azr1_MDR_like
250	268	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
269	293	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
15	26	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
324	334	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
305	323	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
232	249	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
465	487	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	28	SignalP_EUK	SignalP-TM	SignalP-TM

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_A0A0H3GUZ8	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_07673	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
1				0.993
15				0.956
27				0.748

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	22.39	0.88
2	14.43	0.722
3	4.21	0.172
4	3.21	0.111
5	3.05	0.101

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
3				0.968
26				0.962
29				0.698
11				0.254

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	23.26	0.887
2	15.71	0.76
3	4.52	0.194
4	2.56	0.073
5	1.59	0.025

Ligand evidence

Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.

150 records

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

No PDB ligands found through similar proteins.

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL87379	Q16572	10.26	307.4 Da LogP 3.39 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(c2ccccc2)CC1`
CHEMBL50880	Q16572	9.89	476.4 Da LogP 4.11 TPSA 26.7	✓ Ro5	✓ Clean	`O[C@@H]1CCN(Cc2cccc(I)c2)C[C@H]1N1CCC(c2ccccc2)…`
CHEMBL129530	Q16572	9.66	368.5 Da LogP 3.64 TPSA 26.7	✓ Ro5	✓ Clean	`O[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1N1CCC(c2ccccc2)…`
CHEMBL473547	Q16572	9.60	450.8 Da LogP 4.29 TPSA 40.5	✓ Ro5	✓ Clean	`Cl.O=C(c1ccc(Br)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H…`
CHEMBL330635	Q16572	9.59	530.5 Da LogP 5.27 TPSA 26.7	2 viol.	✓ Clean	`O[C@@H]1C[C@H]2CCCN(Cc3cccc(I)c3)[C@@H]2C[C@H]1…`
CHEMBL97524	Q16572	9.52	418.6 Da LogP 4.31 TPSA 43.8	✓ Ro5	✓ Clean	`O=C(c1ccccc1)N1CCC[C@@H]2C[C@@H](O)[C@H](N3CCC(…`
CHEMBL1956465	Q16572	9.49	409.5 Da LogP 3.72 TPSA 43.8	✓ Ro5	✓ Clean	`CCN(C(=O)C[18F])c1cccc2c1C[C@@H](N1CCC(c3ccccc3…`
CHEMBL87414	Q16572	9.44	394.5 Da LogP 3.74 TPSA 26.7	✓ Ro5	✓ Clean	`O[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1N1CCC2(CCc3cccc…`
CHEMBL87594	Q16572	9.44	333.5 Da LogP 3.49 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1Cc2ccccc2C[C@H]1N1CCC2(CCc3ccccc32)CC1`
CHEMBL95701	Q16572	9.40	480.4 Da LogP 4.42 TPSA 26.7	✓ Ro5	✓ Clean	`O[C@@H]1C[C@H]2CCCN(C/C=C/I)[C@@H]2C[C@H]1N1CCC…`
CHEMBL1956464	Q16572	9.36	367.5 Da LogP 3.64 TPSA 26.7	✓ Ro5	✓ Clean	`O[C@@H]1CCN(Cc2ccc([18F])cc2)C[C@H]1N1CCC(c2ccc…`
CHEMBL316520	Q16572	9.36	314.5 Da LogP 2.76 TPSA 35.5	✓ Ro5	✓ Clean	`O[C@@H]1C[C@H]2CCCN[C@@H]2C[C@H]1N1CCC(c2ccccc2…`
CHEMBL510679	Q16572	9.35	489.4 Da LogP 4.72 TPSA 32.7	✓ Ro5	✓ Clean	`O[C@@H]1Cc2cccc(OC/C=C/I)c2C[C@H]1N1CCC(c2ccccc…`
CHEMBL473751	Q16572	9.32	380.4 Da LogP 3.02 TPSA 83.7	✓ Ro5	✓ Clean	`O=C(c1ccc([N+](=O)[O-])cc1)C1CCN([C@@H]2Cc3cccc…`
CHEMBL3597321	Q16572	9.23	415.5 Da LogP 3.60 TPSA 49.8	✓ Ro5	✓ Clean	`O=C(c1ccc(F)cc1)C1CCN(C2Cc3c(cccc3OCCF)CC2O)CC1`
CHEMBL314170	Q16572	9.17	502.4 Da LogP 4.21 TPSA 26.7	1 viol.	✓ Clean	`O[C@@H]1CCN(Cc2cccc(I)c2)C[C@H]1N1CCC2(CCc3cccc…`
CHEMBL2409366	Q16572	9.11	363.5 Da LogP 3.15 TPSA 52.6	✓ Ro5	✓ Clean	`[11CH3]Nc1ccc(C(=O)C2CCN([C@H]3Cc4ccccc4C[C@@H]…`
CHEMBL462659	Q16572	9.11	383.5 Da LogP 4.13 TPSA 32.7	✓ Ro5	✓ Clean	`O[C@@H]1Cc2cccc(OCCCF)c2C[C@H]1N1CCC(c2ccccc2)C…`
CHEMBL3597316	Q16572	9.06	441.5 Da LogP 3.47 TPSA 59.0	✓ Ro5	✓ Clean	`O=C(c1ccc(OCCOCCF)cc1)C1CCN([C@@H]2Cc3ccccc3C[C…`
CHEMBL2409373	Q16572	9.03	378.5 Da LogP 3.18 TPSA 43.8	✓ Ro5	✓ Clean	`CN(C)c1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)…`
CHEMBL95857	Q16572	9.00	422.6 Da LogP 4.81 TPSA 26.7	✓ Ro5	✓ Clean	`O[C@@H]1C[C@H]2CCCN(Cc3ccc(F)cc3)[C@@H]2C[C@H]1…`
CHEMBL3597317	Q16572	8.91	485.6 Da LogP 3.49 TPSA 68.2	✓ Ro5	✓ Clean	`O=C(c1ccc(OCCOCCOCCF)cc1)C1CCN([C@@H]2Cc3ccccc3…`
CHEMBL1645202	Q16572	8.85	325.4 Da LogP 4.61 TPSA 12.5	✓ Ro5	✓ Clean	`FCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21`
CHEMBL3597320	Q16572	8.81	415.5 Da LogP 3.60 TPSA 49.8	✓ Ro5	✓ Clean	`O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3c(cccc3OCCF)C[C…`
CHEMBL473548	Q16572	8.78	350.5 Da LogP 2.69 TPSA 66.6	✓ Ro5	✓ Clean	`Nc1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2)…`
CHEMBL3597315	Q16572	8.76	397.5 Da LogP 3.46 TPSA 49.8	✓ Ro5	✓ Clean	`O=C(c1ccc(OCCF)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]…`
CHEMBL20730	Q16572	8.70	259.4 Da LogP 3.17 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1CCCC[C@H]1N1CCC(c2ccccc2)CC1`
CHEMBL5849810	Q16572	8.64	427.6 Da LogP 4.56 TPSA 40.5	✓ Ro5	✓ Clean	`O=C(c1ccc(SCCCF)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H…`
CHEMBL5767700	Q16572	8.62	381.5 Da LogP 3.83 TPSA 40.5	✓ Ro5	✓ Clean	`CSc1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2…`
CHEMBL6052535	Q16572	8.62	413.6 Da LogP 4.17 TPSA 40.5	✓ Ro5	✓ Clean	`O=C(c1ccc(SCCF)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]…`
CHEMBL3597324	Q16572	8.57	429.5 Da LogP 4.76 TPSA 40.5	✓ Ro5	✓ Clean	`O=C(c1ccc(F)cc1)c1cccc2c1C[C@@H](N1CCC(c3ccccc3…`
CHEMBL473129	Q16572	8.57	353.4 Da LogP 3.25 TPSA 40.5	✓ Ro5	✓ Clean	`O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)…`
CHEMBL2409374	Q16572	8.52	364.5 Da LogP 3.15 TPSA 52.6	✓ Ro5	✓ Clean	`CNc1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2…`
CHEMBL461783	Q16572	8.52	462.4 Da LogP 3.11 TPSA 49.5	✓ Ro5	✓ Clean	`NCC1(c2ccccc2)CCN([C@@H]2Cc3c(I)cccc3C[C@H]2O)C…`
CHEMBL1186644	Q16572	8.37	335.4 Da LogP 3.11 TPSA 40.5	✓ Ro5	✓ Clean	`O=C(c1ccccc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1`
CHEMBL473546	Q16572	8.37	371.9 Da LogP 3.53 TPSA 40.5	✓ Ro5	✓ Clean	`Cl.O=C(c1ccccc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)…`
CHEMBL3597318	Q16572	8.33	369.4 Da LogP 2.95 TPSA 60.8	✓ Ro5	✓ Clean	`O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3c(O)cccc3C[C@H]…`
CHEMBL1089205	Q16572	8.30	341.5 Da LogP 3.17 TPSA 40.5	✓ Ro5	✓ Clean	`O=C(c1cccs1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1`
CHEMBL330386	Q16572	8.28	530.5 Da LogP 5.27 TPSA 26.7	2 viol.	✓ Clean	`O[C@@H]1C[C@@H]2[C@H](CCCN2Cc2cccc(I)c2)C[C@H]1…`
CHEMBL5842461	Q16572	8.27	413.5 Da LogP 2.51 TPSA 74.7	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@…`
CHEMBL5856700	Q16572	8.20	428.6 Da LogP 2.02 TPSA 86.7	✓ Ro5	✓ Clean	`CNS(=O)(=O)c1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C…`
CHEMBL6020525	Q16572	8.19	397.5 Da LogP 2.85 TPSA 63.6	✓ Ro5	✓ Clean	`C[S+]([O-])c1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C…`
CHEMBL315146	Q16572	8.12	285.4 Da LogP 3.27 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1CCCC[C@H]1N1CCC2(CCc3ccccc32)CC1`
CHEMBL2409385	Q16572	8.08	366.5 Da LogP 2.51 TPSA 62.7	✓ Ro5	✓ Clean	`COc1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2…`
CHEMBL125795	Q16572	8.07	333.5 Da LogP 3.93 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@H]1Cc2ccccc2C[C@@H]1N1C2CCC1CC(c1ccccc1)C2`
CHEMBL338411	Q16572	8.07	285.4 Da LogP 3.70 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@H]1CCCC[C@@H]1N1C2CCC1CC(c1ccccc1)C2`
CHEMBL20721	Q16572	8.00	313.5 Da LogP 4.20 TPSA 23.5	✓ Ro5	✓ Clean	`OC1CC2CCCCC2CC1N1CCC(c2ccccc2)CC1`
CHEMBL20943	Q16572	8.00	259.4 Da LogP 3.17 TPSA 23.5	✓ Ro5	✓ Clean	`OC1CCCCC1N1CCC(c2ccccc2)CC1`
CHEMBL2409368	Q16572	8.00	354.4 Da LogP 2.64 TPSA 53.4	✓ Ro5	✓ Clean	`O=C(c1cncc(F)c1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)…`
CHEMBL318675	Q16572	8.00	422.6 Da LogP 4.81 TPSA 26.7	✓ Ro5	✓ Clean	`O[C@@H]1C[C@@H]2[C@H](CCCN2Cc2ccc(F)cc2)C[C@H]1…`
CHEMBL2047236	Q16572	7.99	532.6 Da LogP 2.39 TPSA 144.7	1 viol.	✓ Clean	`COc1ccc(C(=O)C2CCN([C@@H]3CN(C(=O)c4sccc4C)CC[C…`
CHEMBL339863	Q16572	7.99	400.4 Da LogP 4.76 TPSA 23.5	✓ Ro5	✓ Clean	`OC(Cc1ccc(Br)cc1)CN1C2CCC1CC(c1ccccc1)C2`
CHEMBL461956	Q16572	7.97	383.5 Da LogP 4.50 TPSA 32.7	✓ Ro5	✓ Clean	`O[C@@H]1CC[C@H](OCc2ccc(F)cc2)C[C@H]1N1CCC(c2cc…`
CHEMBL207303	Q16572	7.96	430.4 Da LogP 3.21 TPSA 30.0	✓ Ro5	✓ Clean	`OC1CN(Cc2ccccc2Br)CCC1N1CCN(c2ccccc2)CC1`
CHEMBL2047126	Q16572	7.94	520.6 Da LogP 2.52 TPSA 135.5	1 viol.	✓ Clean	`Cc1ccsc1C(=O)N1CC[C@@H](O)[C@H](N2CCC(C(=O)c3cc…`
CHEMBL197027	Q16572	7.92	574.4 Da LogP -4.13 TPSA 58.9	1 viol.	✓ Clean	`C[N+]1(C)CCOC(O)(c2ccc(-c3ccc(C4(O)C[N+](C)(C)C…`
CHEMBL2409372	Q16572	7.90	354.4 Da LogP 2.64 TPSA 53.4	✓ Ro5	✓ Clean	`O=C(c1cccnc1F)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1`
CHEMBL5775472	Q16572	7.89	459.6 Da LogP 3.24 TPSA 74.7	✓ Ro5	✓ Clean	`O=C(c1ccc(S(=O)(=O)CCCF)cc1)C1CCN([C@@H]2Cc3ccc…`
CHEMBL5894961	Q16572	7.89	460.6 Da LogP 2.36 TPSA 86.7	✓ Ro5	✓ Clean	`O=C(c1ccc(S(=O)(=O)NCCF)cc1)C1CCN([C@@H]2Cc3ccc…`
CHEMBL126762	Q16572	7.84	502.4 Da LogP 4.64 TPSA 26.7	1 viol.	✓ Clean	`O[C@H]1CCN(Cc2cccc(I)c2)C[C@@H]1N1C2CCC1CC(c1cc…`
CHEMBL2047232	Q16572	7.81	512.6 Da LogP 2.02 TPSA 144.7	1 viol.	✓ Clean	`COc1ccc(C(=O)C2CCN([C@@H]3CN(C(=O)c4ccccc4)CC[C…`
CHEMBL340815	Q16572	7.77	517.5 Da LogP 3.71 TPSA 30.0	1 viol.	✓ Clean	`CN1CC2(CCN([C@@H]3CN(Cc4cccc(I)c4)CC[C@H]3O)CC2…`
CHEMBL2409381	Q16572	7.74	338.5 Da LogP 2.45 TPSA 45.5	✓ Ro5	✓ Clean	`Cn1cccc1C(=O)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1`
CHEMBL2047234	Q16572	7.72	518.6 Da LogP 2.08 TPSA 144.7	1 viol.	✓ Clean	`COc1ccc(C(=O)C2CCN([C@@H]3CN(C(=O)c4cccs4)CC[C@…`
CHEMBL2409367	Q16572	7.72	364.5 Da LogP 3.15 TPSA 52.6	✓ Ro5	✓ Clean	`CNc1ccc(C(=O)C2CCN(C3Cc4ccccc4CC3O)CC2)cc1`
CHEMBL20463	Q16572	7.70	315.5 Da LogP 4.44 TPSA 23.5	✓ Ro5	✓ Clean	`CC(C)(C)[C@H]1CC[C@@H](O)[C@H](N2CCC(c3ccccc3)C…`
CHEMBL1822239	Q16572	7.64	273.4 Da LogP 3.48 TPSA 23.5	✓ Ro5	✓ Clean	`Cc1ccc(C2CCN([C@@H]3CCCC[C@H]3O)CC2)cc1`
CHEMBL2409379	Q16572	7.63	381.5 Da LogP 2.10 TPSA 88.7	✓ Ro5	✓ Clean	`COc1ccc(C(=O)C2CCN([C@@H]3Cc4c(N)cccc4C[C@H]3O)…`
CHEMBL2409383	Q16572	7.62	336.4 Da LogP 2.50 TPSA 53.4	✓ Ro5	✓ Clean	`O=C(c1cccnc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1`
CHEMBL2409371	Q16572	7.58	354.4 Da LogP 2.64 TPSA 53.4	✓ Ro5	✓ Clean	`O=C(c1ccc(F)nc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)…`
CHEMBL2409382	Q16572	7.58	338.5 Da LogP 2.45 TPSA 45.5	✓ Ro5	✓ Clean	`Cn1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2)…`
CHEMBL1956463	Q16572	7.56	437.5 Da LogP 3.44 TPSA 53.0	✓ Ro5	✓ Clean	`O=C(c1ccc([18F])cc1)N1CCOC2C[C@@H](O)[C@H](N3CC…`
CHEMBL2409384	Q16572	7.55	350.5 Da LogP 2.81 TPSA 53.4	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2)…`
CHEMBL126479	Q16572	7.52	360.3 Da LogP 4.36 TPSA 23.5	✓ Ro5	✓ Clean	`OC(CN1CCC(c2ccccc2)CC1)c1ccc(Br)cc1`
CHEMBL126488	Q16572	7.48	409.5 Da LogP 3.24 TPSA 30.0	✓ Ro5	✓ Clean	`CN1CC2(CCN([C@@H]3CN(Cc4ccc(F)cc4)CC[C@H]3O)CC2…`
CHEMBL172975	Q16572	7.47	364.5 Da LogP 3.14 TPSA 43.8	✓ Ro5	✓ Clean	`O=C(c1ccccc1)N1CC[C@@H](O)[C@H](N2CCC(c3ccccc3)…`
CHEMBL1822407	Q16572	7.45	408.5 Da LogP 3.23 TPSA 53.0	✓ Ro5	✓ Clean	`COc1ccc(C(=O)C2CCN([C@H]3CN(Cc4ccccc4)CC[C@@H]3…`
CHEMBL2409375	Q16572	7.42	398.5 Da LogP 2.85 TPSA 62.7	✓ Ro5	✓ Clean	`O=C(c1ccc(OCCF)nc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]…`
CHEMBL2409377	Q16572	7.41	353.5 Da LogP 2.03 TPSA 71.5	✓ Ro5	✓ Clean	`Cn1cccc1C(=O)C1CCN([C@@H]2Cc3c(N)cccc3C[C@H]2O)…`
CHEMBL21309	Q16572	7.40	265.4 Da LogP 3.58 TPSA 23.5	✓ Ro5	✓ Clean	`OC1CCCCC1N1CCC(C2CCCCC2)CC1`
CHEMBL1822392	Q16572	7.36	408.5 Da LogP 3.23 TPSA 53.0	✓ Ro5	✓ Clean	`COc1ccc(C(=O)C2CCN([C@H]3CCN(Cc4ccccc4)C[C@@H]3…`
CHEMBL207342	Q16572	7.34	430.4 Da LogP 3.21 TPSA 30.0	✓ Ro5	✓ Clean	`OC1CCN(Cc2cccc(Br)c2)CC1N1CCN(c2ccccc2)CC1`
CHEMBL207191	Q16572	7.33	430.4 Da LogP 3.21 TPSA 30.0	✓ Ro5	✓ Clean	`OC1CCN(Cc2ccccc2Br)CC1N1CCN(c2ccccc2)CC1`
CHEMBL2409378	Q16572	7.32	365.5 Da LogP 2.40 TPSA 79.5	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)C2CCN([C@@H]3Cc4c(N)cccc4C[C@H]3O)C…`
CHEMBL1822405	Q16572	7.31	426.5 Da LogP 3.36 TPSA 53.0	✓ Ro5	✓ Clean	`COc1ccc(C(=O)C2CCN([C@H]3CN(Cc4ccc(F)cc4)CC[C@@…`
CHEMBL20382	Q16572	7.30	422.5 Da LogP 3.20 TPSA 89.9	✓ Ro5	✓ Clean	`O=C(O)CCC(=O)Nc1cccc2c1CC(N1CCC(c3ccccc3)CC1)C(…`
CHEMBL20499	Q16572	7.30	364.5 Da LogP 3.35 TPSA 52.6	✓ Ro5	✓ Clean	`CC(=O)Nc1cccc2c1CC(N1CCC(c3ccccc3)CC1)C(O)C2`
CHEMBL21151	Q16572	7.30	307.4 Da LogP 3.39 TPSA 23.5	✓ Ro5	✓ Clean	`OC1Cc2ccccc2CC1N1CCC(c2ccccc2)CC1`
CHEMBL21271	Q16572	7.30	315.5 Da LogP 3.30 TPSA 40.5	✓ Ro5	✓ Clean	`CCC(=O)C1(c2ccccc2)CCN(C2CCCCC2O)CC1`
CHEMBL3597319	Q16572	7.25	369.4 Da LogP 2.95 TPSA 60.8	✓ Ro5	✓ Clean	`O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3cccc(O)c3C[C@H]…`
CHEMBL207868	Q16572	7.24	351.5 Da LogP 2.44 TPSA 30.0	✓ Ro5	✓ Clean	`OC1CN(Cc2ccccc2)CCC1N1CCN(c2ccccc2)CC1`
CHEMBL127013	Q16572	7.22	376.3 Da LogP 5.44 TPSA 23.5	1 viol.	✓ Clean	`OC(CN1C2CCC1CC(c1ccccc1)C2)c1ccc(Cl)c(Cl)c1`
CHEMBL2047122	Q16572	7.20	500.5 Da LogP 2.15 TPSA 135.4	1 viol.	✓ Clean	`O=C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN([C@@H]2CN(C(…`
CHEMBL207402	Q16572	7.18	430.4 Da LogP 3.21 TPSA 30.0	✓ Ro5	✓ Clean	`OC1CN(Cc2cccc(Br)c2)CCC1N1CCN(c2ccccc2)CC1`
CHEMBL2409369	Q16572	7.18	366.5 Da LogP 1.81 TPSA 62.5	✓ Ro5	✓ Clean	`Cn1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2)…`
CHEMBL21243	Q16572	7.16	301.5 Da LogP 4.02 TPSA 23.5	✓ Ro5	✓ Clean	`OC1CCCCC1N1CCC(CCCc2ccccc2)CC1`
CHEMBL127180	Q16572	7.13	300.4 Da LogP 2.77 TPSA 26.7	✓ Ro5	✓ Clean	`CN1CC2(CCN([C@@H]3CCCC[C@H]3O)CC2)c2ccccc21`
CHEMBL2409376	Q16572	7.12	398.5 Da LogP 2.85 TPSA 62.7	✓ Ro5	✓ Clean	`O=C(c1ncccc1OCCF)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O…`
CHEMBL339491	Q16572	7.11	348.5 Da LogP 3.00 TPSA 26.7	✓ Ro5	✓ Clean	`CN1CC2(CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2)c2ccccc…`
CHEMBL340185	Q16572	7.07	400.4 Da LogP 4.33 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@H](Cc1ccc(Br)cc1)CN1CCC2(CCc3ccccc32)CC1`

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`
ZINC28239215	1.000	318.4 Da LogP 1.84 TPSA 45.2	✓ Ro5	✓ Clean	`O[C@@H]1CCCC[C@H]1N1CCN(Cc2ccc3c(c2)OCO3)CC1`
ZINC3173766	1.000	259.4 Da LogP 3.17 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1CCCC[C@@H]1N1CCC(c2ccccc2)CC1`
ZINC359757	1.000	259.4 Da LogP 3.17 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1CCCC[C@H]1N1CCC(c2ccccc2)CC1`
ZINC359759	1.000	259.4 Da LogP 3.17 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@H]1CCCC[C@@H]1N1CCC(c2ccccc2)CC1`
ZINC359762	1.000	259.4 Da LogP 3.17 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@H]1CCCC[C@H]1N1CCC(c2ccccc2)CC1`
ZINC3881970	1.000	284.3 Da LogP 3.31 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1OC`
ZINC39973	1.000	222.2 Da LogP 1.17 TPSA 41.1	✓ Ro5	✓ Clean	`O=C1NC(=S)N/C1=C/c1ccc(F)cc1`
ZINC44027	1.000	318.9 Da LogP 4.89 TPSA 6.5	✓ Ro5	✓ Clean	`CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21`
ZINC473082445	1.000	415.5 Da LogP 3.60 TPSA 49.8	✓ Ro5	✓ Clean	`O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3c(cccc3OCCF)C[C…`
ZINC527385	1.000	329.4 Da LogP 3.33 TPSA 39.7	✓ Ro5	✓ Clean	`Fc1ccc([C@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1`
ZINC527386	1.000	329.4 Da LogP 3.33 TPSA 39.7	✓ Ro5	✓ Clean	`Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1`
ZINC527387	1.000	329.4 Da LogP 3.33 TPSA 39.7	✓ Ro5	✓ Clean	`Fc1ccc([C@@H]2CCNC[C@@H]2COc2ccc3c(c2)OCO3)cc1`
ZINC5720288	1.000	284.3 Da LogP 3.31 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(OC)c(/C=C/C(=O)c2ccc(O)cc2)c1`
ZINC7525	1.000	329.4 Da LogP 3.33 TPSA 39.7	✓ Ro5	✓ Clean	`Fc1ccc([C@H]2CCNC[C@@H]2COc2ccc3c(c2)OCO3)cc1`
ZINC3779067	0.978	336.4 Da LogP 3.10 TPSA 40.8	✓ Ro5	✓ Clean	`COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2`
ZINC13536861	0.974	285.3 Da LogP 3.00 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C/C=C\c1ccc2c(c1)OCO2)N1CCCCC1`
ZINC1529772	0.974	285.3 Da LogP 3.00 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1`
ZINC1857743007	0.974	285.3 Da LogP 3.00 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1`
ZINC5368587	0.974	285.3 Da LogP 3.00 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C\C=C/c1ccc2c(c1)OCO2)N1CCCCC1`
ZINC5945454	0.974	285.3 Da LogP 3.00 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C\C=C\c1ccc2c(c1)OCO2)N1CCCCC1`
ZINC13118373	0.967	414.5 Da LogP 1.86 TPSA 58.9	✓ Ro5	✓ Clean	`C[N+]1(C)CCO[C@@](O)(c2ccc(-c3ccc([C@]4(O)C[N+]…`
ZINC1606984	0.967	414.5 Da LogP 1.86 TPSA 58.9	✓ Ro5	✓ Clean	`C[N+]1(C)CCO[C@@](O)(c2ccc(-c3ccc([C@@]4(O)C[N+…`
ZINC1606987	0.967	414.5 Da LogP 1.86 TPSA 58.9	✓ Ro5	✓ Clean	`C[N+]1(C)CCO[C@](O)(c2ccc(-c3ccc([C@]4(O)C[N+](…`
ZINC12648295	0.936	405.5 Da LogP 4.99 TPSA 39.7	✓ Ro5	✓ Clean	`Fc1ccc(-c2ccc([C@@H]3CCNC[C@H]3COc3ccc4c(c3)OCO…`
ZINC28233304	0.931	245.4 Da LogP 2.78 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1CCC[C@@H]1N1CCC(c2ccccc2)CC1`
ZINC28233309	0.931	245.4 Da LogP 2.78 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@H]1CCC[C@@H]1N1CCC(c2ccccc2)CC1`
ZINC28233315	0.931	245.4 Da LogP 2.78 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1CCC[C@H]1N1CCC(c2ccccc2)CC1`
ZINC28233319	0.931	245.4 Da LogP 2.78 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@H]1CCC[C@H]1N1CCC(c2ccccc2)CC1`
ZINC106385717	0.889	247.4 Da LogP 3.03 TPSA 23.5	✓ Ro5	✓ Clean	`CC[C@H](O)CN1CCC[C@H](c2ccccc2)CC1`
ZINC247559058	0.889	247.4 Da LogP 3.03 TPSA 23.5	✓ Ro5	✓ Clean	`CC[C@H](O)CN1CCC[C@@H](c2ccccc2)CC1`
ZINC75711633	0.889	247.4 Da LogP 3.03 TPSA 23.5	✓ Ro5	✓ Clean	`CC[C@@H](O)CN1CCC[C@H](c2ccccc2)CC1`
ZINC75711637	0.889	247.4 Da LogP 3.03 TPSA 23.5	✓ Ro5	✓ Clean	`CC[C@@H](O)CN1CCC[C@@H](c2ccccc2)CC1`
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`

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.