Protein profile

KP13_00431

Cation/acetate symporter actP

Genome: KpKP13

Gene: AHE46834.1 actP Structure source: AlphaFold + ColabFold UniProt A0A0H3GQA8

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Amino acids 551

Annotations 9

Features 65

PDB binders 0

Druggability 0.766

Overview

Basic information about this protein and its source genome.

Accession: KP13_00431
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE46834.1 actP
Status: annotated
Amino acids: 551
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:0015123 Enables the transfer of acetate from one side of a membrane to the other. Acetate is the 2-carbon carboxylic acid ethanoic acid. 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:0043879 Enables the transfer of glycolate from one side of a membrane to the other. Glycolate is the smallest alpha-hydroxy acid (AHA). 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: hit
Human identity (%): 26.19
Human E-value: 1.57e-07
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: CytoplasmicMembrane
ColabFold pLDDT: 88.02

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 0.766

Structure A0A0H3GQA8

Pocket Pocket 28

P2Rank 0.228

Structure A0A0H3GQA8

Pocket Pocket 1

ColabFold model

FPocket 0.975 · Pocket 36

P2Rank 0.327 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 163 / 4744 genomes with a hit

Normalized 0.034

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

9 GO

Gene Ontology (GO)

GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
GO:0015123 Enables the transfer of acetate from one side of a membrane to the other. Acetate is the 2-carbon carboxylic acid ethanoic acid.
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:0043879 Enables the transfer of glycolate from one side of a membrane to the other. Glycolate is the smallest alpha-hydroxy acid (AHA).
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.
GO:0015293 Enables the active transport of a solute across a membrane by a mechanism whereby two or more species are transported together in the same direction in a tightly coupled process not directly linked to a form of energy other than chemiosmotic energy.
GO:0006847 The directed movement of acetate across a plasma membrane.
GO:0006814 The directed movement of sodium ions (Na+) into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore.

Sequence Features

Domain/signature hits from InterPro and related databases.

65 records

Show feature table

Start	End	DB	Term	Name
170	180	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
5	16	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
5	27	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
2	551	Hamap	MF_01426	Cation/acetate symporter ActP [actP].
2	551	InterPro	IPR014083	Cation/acetate symporter ActP
300	322	TMHMM	TMhelix	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.
364	386	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	20	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
36	56	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
431	455	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
467	488	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
17	20	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
65	469	NCBIfam	TIGR00813	sodium/solute symporter
65	469	InterPro	IPR001734	Sodium/solute symporter
105	124	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
406	425	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
34	484	ProSiteProfiles	PS50283	Sodium:solute symporter family profile.
34	484	InterPro	IPR001734	Sodium/solute symporter
496	518	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
34	529	PANTHER	PTHR48086	SODIUM/PROLINE SYMPORTER-RELATED
264	288	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
214	236	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
211	229	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
100	104	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
105	127	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
520	551	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
185	207	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
326	356	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
464	486	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
230	263	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
21	35	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
452	472	ProSitePatterns	PS00457	Sodium:solute symporter family signature 2.
452	472	InterPro	IPR018212	Sodium/solute symporter, conserved site
1	4	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
1	20	Phobius	SIGNAL_PEPTIDE	Signal peptide region
53	546	Gene3D	G3DSA:1.20.1730.10	Sodium/glucose cotransporter
53	546	InterPro	IPR038377	Sodium/glucose symporter superfamily
426	430	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
266	288	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
77	99	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
489	499	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
500	519	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
200	210	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
148	170	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
357	385	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
181	199	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
300	325	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
456	466	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
77	99	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
125	149	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
38	517	CDD	cd11480	SLC5sbd_u4
180	205	ProSitePatterns	PS00456	Sodium:solute symporter family signature 1.
180	205	InterPro	IPR018212	Sodium/solute symporter, conserved site
6	551	NCBIfam	TIGR02711	cation/acetate symporter ActP
6	551	InterPro	IPR014083	Cation/acetate symporter ActP
53	544	FunFam	G3DSA:1.20.1730.10:FF:000001	Cation/acetate symporter ActP
37	56	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
65	470	Pfam	PF00474	Sodium:solute symporter family
65	470	InterPro	IPR001734	Sodium/solute symporter
150	169	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
57	76	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
406	425	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
289	299	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
430	452	TMHMM	TMhelix	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_A0A0H3GQA8	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_00431	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
28				0.766
27				0.642

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	3.97	0.158
2	3.53	0.13
3	3.19	0.109
4	2.5	0.069
5	2.07	0.046

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
36				0.975

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	3.79	0.147
2	3.49	0.127
3	2.9	0.092
4	2.52	0.07
5	2.17	0.051

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.

115 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
CHEMBL2333516	Q63008	10.19	370.4 Da LogP 3.34 TPSA 72.2	✓ Ro5	✓ Clean	`COc1cccc(COC(=O)C2=C(C)N(C)C(=O)N(C)C2c2ccco2)c1`
CHEMBL3943543	Q63008	9.39	293.3 Da LogP 3.56 TPSA 43.5	✓ Ro5	✓ Clean	`c1cc2c(c(C3OCCc4c3[nH]c3ccccc43)c1)OCO2`
CHEMBL2333514	Q63008	9.24	342.4 Da LogP 2.66 TPSA 89.8	✓ Ro5	✓ Clean	`COc1cccc(COC(=O)C2=C(C)NC(=O)NC2c2ccco2)c1`
CHEMBL2333509	Q63008	9.15	384.4 Da LogP 3.06 TPSA 81.5	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@@H](c2ccco2)N(C…`
CHEMBL2333504	Q63008	9.07	384.4 Da LogP 3.06 TPSA 81.5	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccco2)N(C)C(=O…`
CHEMBL3979088	Q63008	8.96	264.3 Da LogP 3.41 TPSA 51.0	✓ Ro5	✓ Clean	`Nc1cccc(C2OCCc3c2[nH]c2ccccc32)c1`
CHEMBL2333513	Q63008	8.80	370.4 Da LogP 3.34 TPSA 72.2	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)N(C)C(=O)N(C)C2c2ccco2)cc1`
CHEMBL2333511	Q63008	8.49	342.4 Da LogP 2.66 TPSA 89.8	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccco2)cc1`
CHEMBL2333502	Q63008	8.40	356.3 Da LogP 2.38 TPSA 99.0	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccco2)NC(=O)N1`
CHEMBL3951491	Q63008	8.28	294.3 Da LogP 3.74 TPSA 68.2	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(C2OCCc3c2[nH]c2ccccc32)c1`
CHEMBL2333501	Q63008	8.19	400.4 Da LogP 3.35 TPSA 81.5	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)N(C)C(=O)N(C)C2c2ccco2)cc…`
CHEMBL3327018	Q63008	8.05	168.0 Da LogP 0.39 TPSA 0.0	✓ Ro5	✓ Clean	`F[P-](F)(F)(F)(F)F.[Na+]`
CHEMBL3900988	Q63008	7.70	342.4 Da LogP 2.66 TPSA 89.8	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccoc2)cc1`
CHEMBL3895533	Q63008	7.43	356.3 Da LogP 2.38 TPSA 99.0	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccoc2)NC(=O)N1`
CHEMBL3950462	Q63008	7.40	358.4 Da LogP 3.13 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccsc2)cc1`
CHEMBL3908161	Q63008	7.30	352.4 Da LogP 3.07 TPSA 76.7	✓ Ro5	✓ Clean	`COc1cccc(COC(=O)C2=C(C)NC(=O)NC2c2ccccc2)c1`
CHEMBL3959979	Q63008	7.30	358.4 Da LogP 3.13 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2cccs2)cc1`
CHEMBL3920002	Q63008	7.24	297.3 Da LogP 3.98 TPSA 34.2	✓ Ro5	✓ Clean	`COc1ccc(F)c(C2OCCc3c2[nH]c2ccccc32)c1`
CHEMBL1702545	Q63008	7.19	370.4 Da LogP 3.21 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccccc2F)cc1`
CHEMBL3957039	Q63008	7.19	380.4 Da LogP 3.75 TPSA 59.1	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)N(C)C(=O)N(C)C2c2ccccc2)c…`
CHEMBL2333505	Q63008	7.16	352.4 Da LogP 3.07 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccccc2)cc1`
CHEMBL3952962	Q63008	7.16	366.4 Da LogP 3.46 TPSA 76.7	✓ Ro5	✓ Clean	`CCC1=C(C(=O)OCc2ccc(OC)cc2)C(c2ccccc2)NC(=O)N1`
CHEMBL2333503	Q63008	7.14	370.4 Da LogP 2.72 TPSA 90.2	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccco2)NC(=O)N1C`
CHEMBL2333515	Q63008	7.12	356.4 Da LogP 3.00 TPSA 81.0	✓ Ro5	✓ Clean	`COc1cccc(COC(=O)C2=C(C)N(C)C(=O)NC2c2ccco2)c1`
CHEMBL3894096	Q63008	7.12	366.4 Da LogP 3.41 TPSA 67.9	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)N(C)C(=O)NC2c2ccccc2)cc1`
CHEMBL3915394	Q63008	7.12	370.4 Da LogP 3.21 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2cccc(F)c2)cc1`
CHEMBL3985413	Q63008	7.11	365.4 Da LogP 2.36 TPSA 88.7	✓ Ro5	✓ Clean	`CC1=C(C(=O)NCc2ccc3c(c2)OCO3)C(c2ccccc2)NC(=O)N1`
CHEMBL1365550	Q63008	7.10	366.4 Da LogP 2.79 TPSA 85.9	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccccc2)NC(=O)N1`
CHEMBL1489246	Q63008	7.05	352.4 Da LogP 3.07 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccccc2)cc1`
CHEMBL2333512	Q63008	7.05	356.4 Da LogP 3.00 TPSA 81.0	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)N(C)C(=O)NC2c2ccco2)cc1`
CHEMBL3898213	Q63008	7.05	356.4 Da LogP 2.97 TPSA 89.8	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccc(C)o2)cc1`
CHEMBL3959729	Q63008	7.02	368.5 Da LogP 3.23 TPSA 59.6	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=S)NC2c2ccccc2)cc1`
CHEMBL1644700	Q63008	7.00	122.4 Da LogP -7.75 TPSA 92.2	✓ Ro5	✓ Clean	`[Na+].[O-][Cl+3]([O-])([O-])[O-]`
CHEMBL3976335	Q63008	7.00	386.8 Da LogP 3.72 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2cccc(Cl)c2)cc1`
CHEMBL1161634	Q63008	6.85	100.5 Da LogP -4.12 TPSA 89.4	✓ Ro5	✓ Clean	`[O-][Cl+3]([O-])([O-])O`
CHEMBL3905478	Q63008	6.85	310.4 Da LogP 4.45 TPSA 58.9	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(C2SCCc3c2[nH]c2ccccc32)c1`
CHEMBL3917239	Q63008	6.85	283.8 Da LogP 4.48 TPSA 25.0	✓ Ro5	✓ Clean	`Clc1cccc(C2OCCc3c2[nH]c2ccccc32)c1`
CHEMBL1541261	Q63008	6.82	370.4 Da LogP 3.21 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccc(F)cc2)cc1`
CHEMBL3891304	Q63008	6.82	434.5 Da LogP 4.35 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(Cc3cccs3)NC(=O)NC2c2ccccc2)…`
CHEMBL3940879	Q63008	6.77	285.3 Da LogP 4.11 TPSA 25.0	✓ Ro5	✓ Clean	`Fc1ccc(F)c(C2OCCc3c2[nH]c2ccccc32)c1`
CHEMBL3954902	Q63008	6.77	328.2 Da LogP 4.59 TPSA 25.0	✓ Ro5	✓ Clean	`Brc1cccc(C2OCCc3c2[nH]c2ccccc32)c1`
CHEMBL277597	Q63008	6.72	322.4 Da LogP 3.06 TPSA 67.4	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2)NC(=O)N1`
CHEMBL3895780	Q63008	6.70	294.3 Da LogP 3.58 TPSA 68.3	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(C2NCCc3c2oc2ccccc32)c1`
CHEMBL3957527	Q63008	6.70	301.7 Da LogP 4.62 TPSA 25.0	✓ Ro5	✓ Clean	`Fc1ccc(C2OCCc3c2[nH]c2ccccc32)cc1Cl`
CHEMBL3969249	Q63008	6.70	340.4 Da LogP 3.20 TPSA 67.4	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc(F)cc2)C(c2ccccc2)NC(=O)N1`
CHEMBL3897972	Q63008	6.60	428.5 Da LogP 4.29 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(Cc3ccccc3)NC(=O)NC2c2ccccc2…`
CHEMBL3905375	Q63008	6.60	336.4 Da LogP 3.37 TPSA 67.4	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccccc2C)C(c2ccccc2)NC(=O)N1`
CHEMBL3905889	Q63008	6.52	293.3 Da LogP 3.31 TPSA 71.0	✓ Ro5	Alert	`O=[N+]([O-])c1cccc(C2NCCc3c2[nH]c2ccccc32)c1`
CHEMBL3966686	Q63008	6.52	356.8 Da LogP 3.71 TPSA 67.4	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc(Cl)cc2)C(c2ccccc2)NC(=O)N1`
CHEMBL1588586	Q63008	6.46	431.3 Da LogP 3.83 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2cccc(Br)c2)cc1`
CHEMBL3893753	Q63008	6.46	408.5 Da LogP 4.63 TPSA 76.7	✓ Ro5	✓ Clean	`CCCCCC1=C(C(=O)OCc2ccc(OC)cc2)C(c2ccccc2)NC(=O)…`
CHEMBL3920461	Q63008	6.46	356.8 Da LogP 3.71 TPSA 67.4	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccccc2Cl)C(c2ccccc2)NC(=O)N1`
CHEMBL2333517	Q63008	6.40	372.4 Da LogP 2.67 TPSA 99.0	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccco2)cc1OC`
CHEMBL3907206	Q63008	6.40	327.2 Da LogP 4.17 TPSA 27.8	✓ Ro5	Alert	`Brc1cccc(C2NCCc3c2[nH]c2ccccc32)c1`
CHEMBL3960716	Q63008	6.40	290.1 Da LogP 0.32 TPSA 9.2	✓ Ro5	✓ Clean	`F[B-](F)(F)c1ccc(OCc2ccccc2)cc1.[K+]`
CHEMBL3907771	Q63008	6.30	444.5 Da LogP 4.13 TPSA 85.9	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(COc3ccccc3)NC(=O)NC2c2ccccc…`
CHEMBL3890967	Q63008	6.26	394.5 Da LogP 4.09 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(CC(C)C)NC(=O)NC2c2ccccc2)cc1`
CHEMBL3945731	Q63008	6.26	420.5 Da LogP 4.27 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(c3cccs3)NC(=O)NC2c2ccccc2)c…`
CHEMBL2333507	Q63008	6.20	342.4 Da LogP 2.66 TPSA 89.8	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccco2)cc1`
CHEMBL2333510	Q63008	6.20	384.4 Da LogP 3.06 TPSA 81.5	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@H](c2ccco2)N(C)…`
CHEMBL1789400	Q63008	6.12	86.8 Da LogP 1.30 TPSA 0.0	✓ Ro5	✓ Clean	`F[B-](F)(F)F`
CHEMBL3976099	Q63008	6.12	316.4 Da LogP 2.10 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)NC2C2CC2)cc1`
CHEMBL3974084	Q63008	6.07	420.5 Da LogP 4.63 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C3CCCCC3)NC(=O)NC2c2ccccc2)…`
CHEMBL3976525	Q63008	6.02	414.5 Da LogP 4.20 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(c3ccccc3)NC(=O)NC2c2ccccc2)…`
CHEMBL2333518	Q63008	6.00	386.4 Da LogP 3.01 TPSA 90.2	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)N(C)C(=O)NC2c2ccco2)cc1OC`

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
ZINC1189650	1.000	386.8 Da LogP 3.72 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2cccc(Cl)c…`
ZINC1189652	1.000	386.8 Da LogP 3.72 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@H]2c2cccc(Cl)c2…`
ZINC19301129	1.000	293.3 Da LogP 3.31 TPSA 71.0	✓ Ro5	Alert	`O=[N+]([O-])c1cccc([C@@H]2NCCc3c2[nH]c2ccccc32)…`
ZINC19301130	1.000	293.3 Da LogP 3.31 TPSA 71.0	✓ Ro5	Alert	`O=[N+]([O-])c1cccc([C@H]2NCCc3c2[nH]c2ccccc32)c1`
ZINC22018215	1.000	327.2 Da LogP 4.17 TPSA 27.8	✓ Ro5	Alert	`Brc1cccc([C@@H]2NCCc3c2[nH]c2ccccc32)c1`
ZINC22018219	1.000	327.2 Da LogP 4.17 TPSA 27.8	✓ Ro5	Alert	`Brc1cccc([C@H]2NCCc3c2[nH]c2ccccc32)c1`
ZINC706414	1.000	370.4 Da LogP 3.21 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccccc2F)c…`
ZINC706415	1.000	370.4 Da LogP 3.21 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@H]2c2ccccc2F)cc1`
ZINC716226	1.000	352.4 Da LogP 3.07 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccccc2)cc1`
ZINC716227	1.000	352.4 Da LogP 3.07 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@H]2c2ccccc2)cc1`
ZINC844460	1.000	366.4 Da LogP 2.79 TPSA 85.9	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@@H](c2ccccc2)NC…`
ZINC844461	1.000	366.4 Da LogP 2.79 TPSA 85.9	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@H](c2ccccc2)NC(…`
ZINC4263239	0.917	368.5 Da LogP 3.23 TPSA 59.6	✓ Ro5	✓ Clean	`COc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)OCc2ccccc2)cc1`
ZINC4263240	0.917	368.5 Da LogP 3.23 TPSA 59.6	✓ Ro5	✓ Clean	`COc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)OCc2ccccc2)cc1`
ZINC820532	0.915	352.4 Da LogP 3.07 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)cc1`
ZINC820533	0.915	352.4 Da LogP 3.07 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)cc1`
ZINC715173	0.891	382.4 Da LogP 3.08 TPSA 85.9	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(OC)cc…`
ZINC715174	0.891	382.4 Da LogP 3.08 TPSA 85.9	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(OC)cc2…`
ZINC1189310	0.882	352.4 Da LogP 3.07 TPSA 76.7	✓ Ro5	✓ Clean	`COc1cccc([C@H]2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)c1`
ZINC1189313	0.882	352.4 Da LogP 3.07 TPSA 76.7	✓ Ro5	✓ Clean	`COc1cccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)c1`
ZINC1453837	0.849	394.4 Da LogP 3.35 TPSA 85.9	✓ Ro5	✓ Clean	`CCc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCc2ccc3c(c2)…`
ZINC1453838	0.849	394.4 Da LogP 3.35 TPSA 85.9	✓ Ro5	✓ Clean	`CCc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OCc2ccc3c(c2)O…`
ZINC4113717	0.849	382.4 Da LogP 2.49 TPSA 106.1	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@@H](c2ccc(O)cc2…`
ZINC844451	0.849	382.4 Da LogP 2.49 TPSA 106.1	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@H](c2ccc(O)cc2)…`
ZINC1189155	0.837	366.4 Da LogP 3.37 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(C)cc2)…`
ZINC1189159	0.837	366.4 Da LogP 3.37 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(C)cc2…`
ZINC1190439	0.837	366.4 Da LogP 3.37 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCc2ccc(C)cc2…`
ZINC1190442	0.837	366.4 Da LogP 3.37 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OCc2ccc(C)cc2)…`
ZINC715188	0.837	368.4 Da LogP 2.77 TPSA 96.9	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(O)cc2…`
ZINC715189	0.837	368.4 Da LogP 2.77 TPSA 96.9	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(O)cc2)…`
ZINC666415	0.833	400.8 Da LogP 3.44 TPSA 85.9	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@@H](c2ccc(Cl)cc…`
ZINC666419	0.833	400.8 Da LogP 3.44 TPSA 85.9	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@H](c2ccc(Cl)cc2…`
ZINC812918	0.833	384.4 Da LogP 2.93 TPSA 85.9	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@@H](c2ccc(F)cc2…`
ZINC812919	0.833	384.4 Da LogP 2.93 TPSA 85.9	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@H](c2ccc(F)cc2)…`
ZINC844564	0.833	370.8 Da LogP 4.02 TPSA 67.4	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc(C)cc2)[C@H](c2cccc(Cl)c2)NC(…`
ZINC844565	0.833	370.8 Da LogP 4.02 TPSA 67.4	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc(C)cc2)[C@@H](c2cccc(Cl)c2)NC…`
ZINC1044183	0.830	350.4 Da LogP 3.74 TPSA 49.9	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2)N(C)C(=O)…`
ZINC1044184	0.830	350.4 Da LogP 3.74 TPSA 49.9	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2)N(C)C(=O)N…`
ZINC3844159	0.830	338.4 Da LogP 3.22 TPSA 50.4	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2)NC(=S)N1`
ZINC3844160	0.830	338.4 Da LogP 3.22 TPSA 50.4	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2)NC(=S)N1`
ZINC87156	0.830	336.4 Da LogP 3.40 TPSA 58.6	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2)NC(=O)N1C`
ZINC87159	0.830	336.4 Da LogP 3.40 TPSA 58.6	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2)NC(=O)N1C`
ZINC861175	0.828	458.5 Da LogP 4.58 TPSA 95.1	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@@H](c2cccc(Oc3c…`
ZINC861176	0.828	458.5 Da LogP 4.58 TPSA 95.1	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@H](c2cccc(Oc3cc…`
ZINC109956	0.826	322.4 Da LogP 3.06 TPSA 67.4	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2)NC(=O)N1`
ZINC109961	0.826	322.4 Da LogP 3.06 TPSA 67.4	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2)NC(=O)N1`
ZINC1189924	0.824	354.4 Da LogP 3.51 TPSA 67.4	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc(C)cc2)[C@@H](c2ccccc2F)NC(=O…`
ZINC4121955	0.824	354.4 Da LogP 3.51 TPSA 67.4	✓ Ro5	✓ Clean	`CC1=C(C(=O)OCc2ccc(C)cc2)[C@H](c2ccccc2F)NC(=O)…`
ZINC1189277	0.820	386.8 Da LogP 3.72 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(Cl)cc…`
ZINC844508	0.820	370.4 Da LogP 3.21 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(F)cc2…`

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.