Protein profile

KP13_00107

4-hydroxybenzoate transporter

Genome: KpKP13

Gene: pcaK AHE42026.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GV24

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Amino acids 456

Annotations 5

Features 51

PDB binders 0

Druggability 0.975

Overview

Basic information about this protein and its source genome.

Accession: KP13_00107
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: pcaK AHE42026.1
Status: annotated
Amino acids: 456
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. GO:0046943 Enables the transfer of carboxylic acids from one side of a membrane to the other. Carboxylic acids are organic acids containing one or more carboxyl (COOH) groups or anions (COO-).

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 36.634
Human E-value: 8.94e-09
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: CytoplasmicMembrane
ColabFold pLDDT: 88.98

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 0.975

Structure A0A0H3GV24

Pocket Pocket 24

P2Rank 0.935

Structure A0A0H3GV24

Pocket Pocket 1

ColabFold model

FPocket 0.957 · Pocket 4

P2Rank 0.924 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 15 / 4744 genomes with a hit

Normalized 0.003

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 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.
GO:0046943 Enables the transfer of carboxylic acids from one side of a membrane to the other. Carboxylic acids are organic acids containing one or more carboxyl (COOH) groups or anions (COO-).

Sequence Features

Domain/signature hits from InterPro and related databases.

51 records

Show feature table

Start	End	DB	Term	Name
341	345	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	24	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
150	171	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
80	90	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
261	283	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
293	315	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
79	95	ProSitePatterns	PS00216	Sugar transport proteins signature 1.
79	95	InterPro	IPR005829	Sugar transporter, conserved site
91	110	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
254	275	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
52	62	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
8	436	PANTHER	PTHR23508	CARBOXYLIC ACID TRANSPORTER PROTEIN HOMOLOG
322	340	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
368	387	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
8	439	SUPERFAMILY	SSF103473	MFS general substrate transporter
8	439	InterPro	IPR036259	MFS transporter superfamily
121	146	ProSitePatterns	PS00217	Sugar transport proteins signature 2.
121	146	InterPro	IPR005829	Sugar transporter, conserved site
432	456	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
388	408	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
111	115	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
200	253	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
414	431	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
150	172	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
172	176	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
387	409	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
25	47	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
91	110	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
276	294	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
116	138	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
295	315	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
177	199	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
344	366	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
19	432	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
19	432	InterPro	IPR036259	MFS transporter superfamily
26	436	CDD	cd17365	MFS_PcaK_like
322	340	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
62	84	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
346	367	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
316	321	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
25	437	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
25	437	InterPro	IPR020846	Major facilitator superfamily domain
139	149	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
25	51	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
115	137	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
63	79	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
409	413	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
414	431	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
30	335	Pfam	PF07690	Major Facilitator Superfamily
30	335	InterPro	IPR011701	Major facilitator superfamily
177	199	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.

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_A0A0H3GV24	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_00107	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
24				0.975
17				0.32

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	23.37	0.888
2	3.58	0.133
3	3.47	0.126
4	1.62	0.026
5	1.62	0.026

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
4				0.957
6				0.574
13				0.22

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	23.83	0.893
2	3.98	0.158
3	3.39	0.121
4	2.04	0.045
5	1.76	0.032

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
CHEMBL236247	O43826	8.70	604.1 Da LogP 4.05 TPSA 144.0	1 viol.	✓ Clean	`O=C(/C=C(/c1ccccc1)n1cnc2ncccc21)O[C@@H]1C[C@](…`
CHEMBL238371	O43826	8.30	548.5 Da LogP 2.31 TPSA 223.8	2 viol.	Alert	`O=C(O)CC(O)CCC(=O)c1cccc(O)c1C(=O)c1c(C(=O)O)c(…`
CHEMBL1146	Q4U2R8	7.52	462.5 Da LogP -0.23 TPSA 150.5	✓ Ro5	✓ Clean	`Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]…`
CHEMBL3218305	O43826	7.10	644.7 Da LogP 4.59 TPSA 198.9	3 viol.	Alert	`CCCC(C)/C=C(C)/C=C/C(=O)CC1=C(c2cc(O)c(O)cc2C2=…`
CHEMBL376503	Q8VC69	7.05	647.9 Da LogP 7.02 TPSA 87.7	2 viol.	✓ Clean	`O=C(O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c…`
CHEMBL3218306	O43826	6.89	660.7 Da LogP 4.29 TPSA 219.1	3 viol.	Alert	`CCCC(C)/C=C(C)/C=C/C(=O)CC1=C(c2cc(O)c(O)cc2C2=…`
CHEMBL1435	Q4U2R8	6.75	454.5 Da LogP -0.64 TPSA 156.1	1 viol.	✓ Clean	`Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnn…`
CHEMBL3218302	O43826	6.68	502.9 Da LogP 3.13 TPSA 133.5	1 viol.	✓ Clean	`O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@](OC[C@@H]2C[C…`
CHEMBL507674	Q4U2R8	6.68	645.7 Da LogP -1.11 TPSA 220.3	2 viol.	✓ Clean	`CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O…`
CLS	Q4U2R8	6.66	396.4 Da LogP 0.59 TPSA 113.0	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)Cc3cccs…`
CHEMBL161	Q4U2R8	6.64	554.6 Da LogP -1.20 TPSA 215.2	2 viol.	✓ Clean	`CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(…`
REF	Q4U2R8	6.57	302.2 Da LogP 1.31 TPSA 141.3	✓ Ro5	Alert	`c1c2c-3c(c(c1O)O)OC(=O)c4c3c(c(c(c4)O)O)OC2=O`
CHEMBL3218303	O43826	6.48	552.6 Da LogP 5.41 TPSA 148.8	2 viol.	✓ Clean	`COc1cc(OC(=O)c2c(C)cc(O)c(C)c2O)c(C)c(C)c1C(=O)…`
CHEMBL2075007	O35956	6.40	267.4 Da LogP 1.60 TPSA 55.4	✓ Ro5	✓ Clean	`COC(=O)[C@@H](CSCc1ccccc1)NC(C)=O`
0L1	Q8VC69	6.39	146.1 Da LogP 0.72 TPSA 74.6	✓ Ro5	✓ Clean	`C(CCC(=O)O)CC(=O)O`
CHEMBL571	O35956	6.30	254.3 Da LogP 3.11 TPSA 54.4	✓ Ro5	✓ Clean	`CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1`
DWT	O43826	6.29	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL316157	Q4U2R8	6.13	415.5 Da LogP -0.32 TPSA 93.4	✓ Ro5	✓ Clean	`O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+…`
1FL	Q4U2R8	6.07	250.2 Da LogP 3.04 TPSA 57.5	✓ Ro5	✓ Clean	`c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O`
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)…`
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…`

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`
ZINC13452167	1.000	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O`
ZINC1530585	1.000	462.5 Da LogP -0.23 TPSA 150.5	✓ Ro5	✓ Clean	`Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](…`
ZINC1530586	1.000	462.5 Da LogP -0.23 TPSA 150.5	✓ Ro5	✓ Clean	`Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H]…`
ZINC1530612	1.000	470.3 Da LogP 3.20 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@…`
ZINC1531693	1.000	271.3 Da LogP 2.61 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCC1`
ZINC1611146	1.000	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc1O`
ZINC161387	1.000	204.6 Da LogP 2.16 TPSA 72.0	✓ Ro5	Alert	`N#CC(C#N)=NNc1cccc(Cl)c1`
ZINC1857626299	1.000	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1O`
ZINC1982	1.000	285.4 Da LogP 2.20 TPSA 74.7	✓ Ro5	✓ Clean	`CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1`
ZINC2015281	1.000	470.3 Da LogP 3.20 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C…`
ZINC20243	1.000	250.2 Da LogP 3.04 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O`
ZINC2272	1.000	254.3 Da LogP 3.11 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1`
ZINC24246	1.000	238.2 Da LogP 3.74 TPSA 58.9	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3)cc2c1`
ZINC2539636	1.000	267.4 Da LogP 1.60 TPSA 55.4	✓ Ro5	✓ Clean	`COC(=O)[C@H](CSCc1ccccc1)NC(C)=O`
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`
ZINC3786304	1.000	426.5 Da LogP 4.64 TPSA 89.3	✓ Ro5	✓ Clean	`CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=…`
ZINC3830394	1.000	462.5 Da LogP -0.23 TPSA 150.5	✓ Ro5	✓ Clean	`Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]…`
ZINC3830396	1.000	462.5 Da LogP -0.23 TPSA 150.5	✓ Ro5	✓ Clean	`Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](…`
ZINC3830405	1.000	454.5 Da LogP -0.64 TPSA 156.1	1 viol.	✓ Clean	`Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnn…`
ZINC3830406	1.000	454.5 Da LogP -0.64 TPSA 156.1	1 viol.	✓ Clean	`Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnn…`
ZINC3830407	1.000	454.5 Da LogP -0.64 TPSA 156.1	1 viol.	✓ Clean	`Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)Cn4cnnn…`
ZINC3830408	1.000	454.5 Da LogP -0.64 TPSA 156.1	1 viol.	✓ Clean	`Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)Cn4cnnn…`
ZINC3830507	1.000	396.4 Da LogP 0.59 TPSA 113.0	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs…`
ZINC3830508	1.000	396.4 Da LogP 0.59 TPSA 113.0	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs…`
ZINC3830509	1.000	396.4 Da LogP 0.59 TPSA 113.0	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3cccs3…`
ZINC3830510	1.000	396.4 Da LogP 0.59 TPSA 113.0	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3cccs3…`
ZINC3830690	1.000	470.3 Da LogP 3.20 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C…`
ZINC3830691	1.000	470.3 Da LogP 3.20 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@…`
ZINC3830692	1.000	470.3 Da LogP 3.20 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C…`
ZINC3872446	1.000	302.2 Da LogP 1.31 TPSA 141.3	✓ Ro5	Alert	`O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23`
ZINC3977816	1.000	462.5 Da LogP -0.23 TPSA 150.5	✓ Ro5	✓ Clean	`Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H]…`
ZINC3978006	1.000	470.3 Da LogP 3.20 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C…`
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`
ZINC5560	1.000	254.3 Da LogP 3.11 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1`
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…`
ZINC1700020	0.917	244.3 Da LogP 3.45 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCC(=O)O`

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.