Protein profile

KP13_02984

putative Sodium/sulfate symporter

Genome: KpKP13

Gene: AHE42441.1 Structure source: AlphaFold + ColabFold UniProt A0A332Q4U4

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Amino acids 422

Annotations 4

Features 44

PDB binders 6

Druggability 0.84

Overview

Basic information about this protein and its source genome.

Accession: KP13_02984
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE42441.1
Status: annotated
Amino acids: 422
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:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other. 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: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: hit
Human identity (%): 29.762
Human E-value: 1.81e-10
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 42.523
DEG E-value: 3.49e-110
Localization: CytoplasmicMembrane
ColabFold pLDDT: 91.61

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 0.84

Structure A0A332Q4U4

Pocket Pocket 8

P2Rank 0.851

Structure A0A332Q4U4

Pocket Pocket 1

ColabFold model

FPocket 0.655 · Pocket 2

P2Rank 0.543 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 129 / 4744 genomes with a hit

Normalized 0.027

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:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
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: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.

44 records

Show feature table

Start	End	DB	Term	Name
1	4	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
15	247	Pfam	PF03600	Citrate transporter
15	247	InterPro	IPR004680	Citrate transporter-like domain
75	93	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
246	266	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
26	44	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
379	397	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
45	55	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
368	384	ProSitePatterns	PS01271	Sodium:sulfate symporter family signature.
368	384	InterPro	IPR031312	Sodium/sulphate symporter, conserved site
94	123	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
244	266	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
8	418	CDD	cd01115	SLC13_permease
4	21	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
135	158	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
219	240	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
359	378	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
279	301	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
316	347	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
398	420	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
159	177	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
241	245	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
5	20	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
57	79	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
359	378	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
199	218	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
267	277	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
421	422	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
124	134	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
6	413	NCBIfam	TIGR00785	DASS family sodium-coupled anion symporter
6	413	InterPro	IPR001898	Solute carrier family 13
136	158	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
348	358	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
21	25	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
23	42	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
316	347	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
56	74	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
5	202	PANTHER	PTHR43652	BASIC AMINO ACID ANTIPORTER YFCC-RELATED
278	296	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
92	121	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
171	193	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
178	198	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
398	420	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
297	315	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_A0A332Q4U4	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_02984	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
8				0.84
11				0.749
3				0.637

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	13.81	0.7
2	4.29	0.177
3	1.86	0.036
4	1.85	0.036
5	1.58	0.025

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				0.655
4				0.534
16				0.425

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	7.19	0.374
2	5.51	0.263
3	2.75	0.083
4	2.06	0.046
5	1.85	0.036

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.

83 records

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

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

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

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
FUM	6OKZ	Q9KNE0	116.1 Da LogP -0.29 TPSA 74.6	✓ Ro5	✓ Clean	`C(=C/C(=O)O)\C(=O)O`
HEX	6WW5	Q9KNE0	86.2 Da LogP 2.59 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCC`
LMR	6OL0	Q9KNE0	134.1 Da LogP -1.09 TPSA 94.8	✓ Ro5	✓ Clean	`C([C@@H](C(=O)O)O)C(=O)O`
OCT	6WW5	Q9KNE0	114.2 Da LogP 3.37 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCC`
SIN	5UL7	Q9KNE0	118.1 Da LogP -0.06 TPSA 74.6	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)O`
UB7	6WTX	Q9KNE0	166.1 Da LogP 1.08 TPSA 74.6	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)O)C(=O)O`

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

No ChEMBL bioactivity data found for this exact protein.

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

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL5723572	Q86YT5	7.66	461.8 Da LogP 4.36 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl…`
CHEMBL4757114	Q86YT5	7.62	445.3 Da LogP 3.85 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)…`
CHEMBL5564833	Q86YT5	7.17	314.3 Da LogP 2.58 TPSA 94.8	✓ Ro5	✓ Clean	`O=C(O)CC(O)(CCc1ccc(-c2ccccc2)cc1)C(=O)O`
CHEMBL5571867	Q86YT5	7.14	288.3 Da LogP 2.06 TPSA 94.8	✓ Ro5	✓ Clean	`O=C(O)CC(O)(CCc1ccc2ccccc2c1)C(=O)O`
CHEMBL3770609	Q86YT5	6.96	283.3 Da LogP 0.70 TPSA 117.0	✓ Ro5	✓ Clean	`CCOc1ncccc1CC[C@@](O)(CC(=O)O)C(=O)O`
CHEMBL3771175	Q86YT5	6.96	283.3 Da LogP 0.70 TPSA 117.0	✓ Ro5	✓ Clean	`CCOc1ncccc1CCC(O)(CC(=O)O)C(=O)O`
CHEMBL5590742	Q86YT5	6.96	358.3 Da LogP 2.31 TPSA 113.3	✓ Ro5	✓ Clean	`O=C(O)CC(O)(CCc1ccc(-c2ccc3c(c2)OCO3)cc1)C(=O)O`
CHEMBL5568900	Q86YT5	6.89	332.4 Da LogP 1.79 TPSA 112.6	✓ Ro5	✓ Clean	`CCn1nccc1-c1ccc(CCC(O)(CC(=O)O)C(=O)O)cc1`
CHEMBL5563872	Q86YT5	6.82	382.3 Da LogP 3.60 TPSA 94.8	✓ Ro5	✓ Clean	`O=C(O)CC(O)(CCc1ccc(-c2cccc(C(F)(F)F)c2)cc1)C(=…`
CHEMBL5405434	Q8WWT9	6.80	335.6 Da LogP 4.86 TPSA 38.3	✓ Ro5	✓ Clean	`O=C(Nc1cc(Cl)cc(C(F)(F)F)c1)OCCC(F)(F)F`
CHEMBL5574508	Q86YT5	6.80	295.3 Da LogP 1.52 TPSA 107.7	✓ Ro5	✓ Clean	`O=C(O)CC(O)(CCc1nc2ccccc2s1)C(=O)O`
CHEMBL3770497	Q86YT5	6.72	297.3 Da LogP 1.01 TPSA 117.0	✓ Ro5	✓ Clean	`CCOc1ncc(C)cc1CCC(O)(CC(=O)O)C(=O)O`
CHEMBL5569653	Q86YT5	6.72	398.3 Da LogP 3.48 TPSA 104.1	✓ Ro5	✓ Clean	`O=C(O)CC(O)(CCc1ccc(-c2cccc(OC(F)(F)F)c2)cc1)C(…`
CHEMBL3771118	Q67BT3	6.68	283.3 Da LogP 0.62 TPSA 117.0	✓ Ro5	✓ Clean	`COc1ncc(C)cc1CC[C@@](O)(CC(=O)O)C(=O)O`
CHEMBL5571351	Q86YT5	6.68	382.3 Da LogP 3.60 TPSA 94.8	✓ Ro5	✓ Clean	`O=C(O)CC(O)(CCc1ccc(-c2ccccc2C(F)(F)F)cc1)C(=O)O`
CHEMBL5590896	Q86YT5	6.57	372.4 Da LogP 3.37 TPSA 104.1	✓ Ro5	✓ Clean	`CCCOc1cccc(-c2ccc(CCC(O)(CC(=O)O)C(=O)O)cc2)c1`
CHEMBL5565504	Q86YT5	6.54	344.4 Da LogP 2.59 TPSA 104.1	✓ Ro5	✓ Clean	`COc1ccccc1-c1ccc(CCC(O)(CC(=O)O)C(=O)O)cc1`
CHEMBL5564000	Q86YT5	6.51	358.4 Da LogP 2.98 TPSA 104.1	✓ Ro5	✓ Clean	`CCOc1cccc(-c2ccc(CCC(O)(CC(=O)O)C(=O)O)cc2)c1`
CHEMBL3770370	Q86YT5	6.50	283.3 Da LogP 0.62 TPSA 117.0	✓ Ro5	✓ Clean	`COc1ncc(C)cc1CCC(O)(CC(=O)O)C(=O)O`
CHEMBL3770675	Q86YT5	6.50	297.3 Da LogP 1.09 TPSA 117.0	✓ Ro5	✓ Clean	`CC(C)Oc1ncccc1CCC(O)(CC(=O)O)C(=O)O`
CHEMBL5569072	Q86YT5	6.47	344.4 Da LogP 2.59 TPSA 104.1	✓ Ro5	✓ Clean	`COc1cccc(-c2ccc(CCC(O)(CC(=O)O)C(=O)O)cc2)c1`
CHEMBL5562640	Q86YT5	6.46	369.4 Da LogP 2.93 TPSA 106.9	✓ Ro5	✓ Clean	`O=C(O)CC(O)(CCc1ccc(-c2cccc3c2NCCC3)cc1)C(=O)O`
CHEMBL3769578	Q86YT5	6.39	294.3 Da LogP 2.21 TPSA 94.8	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(CC[C@@](O)(CC(=O)O)C(=O)O)cc1`
CHEMBL5565519	Q86YT5	6.36	372.4 Da LogP 3.36 TPSA 104.1	✓ Ro5	✓ Clean	`CC(C)Oc1cccc(-c2ccc(CCC(O)(CC(=O)O)C(=O)O)cc2)c1`
CHEMBL3769514	Q86YT5	6.10	294.3 Da LogP 2.21 TPSA 94.8	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(CCC(O)(CC(=O)O)C(=O)O)cc1`
CHEMBL5572112	Q86YT5	6.07	345.4 Da LogP 1.98 TPSA 117.0	✓ Ro5	✓ Clean	`COc1cc(-c2ccc(CCC(O)(CC(=O)O)C(=O)O)cc2)ccn1`
CHEMBL5574021	Q86YT5	6.07	323.3 Da LogP 0.75 TPSA 107.3	✓ Ro5	Alert	`O=C(O)CC(O)(CCc1ccc(N2CCOCC2)cc1)C(=O)O`

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

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC1260369628	1.000	461.8 Da LogP 4.36 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl…`
ZINC526061583	1.000	283.3 Da LogP 0.62 TPSA 117.0	✓ Ro5	✓ Clean	`COc1ncc(C)cc1CC[C@@](O)(CC(=O)O)C(=O)O`
ZINC114185151	0.857	298.2 Da LogP 2.15 TPSA 108.7	✓ Ro5	Alert	`O=C(O)c1ccc(C(=O)C(=O)c2ccc(C(=O)O)cc2)cc1`
ZINC511057776	0.854	445.3 Da LogP 3.85 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)…`
ZINC15337020	0.851	427.4 Da LogP 3.71 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)…`
ZINC800003	0.844	427.4 Da LogP 3.71 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)…`
ZINC134079	0.800	242.2 Da LogP 2.75 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(C(=O)O)cc2)cc1`
ZINC1640789	0.800	374.3 Da LogP 3.55 TPSA 108.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccc(C(=O)c3ccc(C(=O)O)cc3)cc…`
ZINC2146859	0.800	270.2 Da LogP 2.31 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccc(C(=O)O)cc2)cc1`
ZINC3147211	0.800	318.3 Da LogP 4.42 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1`
ZINC800004	0.792	392.9 Da LogP 3.06 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1`
ZINC1158887	0.760	410.9 Da LogP 3.20 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)C…`
ZINC3554409	0.760	406.9 Da LogP 3.37 TPSA 66.5	✓ Ro5	✓ Clean	`Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c…`
ZINC797098	0.760	406.9 Da LogP 3.37 TPSA 66.5	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3)CC2)c…`
ZINC789466	0.755	392.9 Da LogP 3.06 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1`
ZINC8429478	0.750	421.0 Da LogP 3.67 TPSA 66.5	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3)CC2)c…`
ZINC661457	0.740	461.8 Da LogP 4.36 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2C…`
ZINC72328324	0.731	435.0 Da LogP 4.18 TPSA 66.5	✓ Ro5	✓ Clean	`CC(C)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)C…`
ZINC6167296	0.725	393.9 Da LogP 2.45 TPSA 79.4	✓ Ro5	✓ Clean	`O=C(NCc1ccncc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1`
ZINC1887584114	0.717	445.3 Da LogP 3.85 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1F)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2…`
ZINC783916	0.717	422.9 Da LogP 3.07 TPSA 75.7	✓ Ro5	✓ Clean	`COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3)CC2)…`
ZINC12761742	0.712	392.9 Da LogP 3.06 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1`
ZINC13114996	0.709	472.4 Da LogP 3.62 TPSA 109.6	✓ Ro5	✓ Clean	`O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)c([N…`
ZINC210414	0.708	330.8 Da LogP 1.63 TPSA 66.5	✓ Ro5	✓ Clean	`CS(=O)(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2)CC1`
ZINC8477072	0.708	344.9 Da LogP 2.02 TPSA 66.5	✓ Ro5	✓ Clean	`CCS(=O)(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2)CC1`
ZINC167246	0.706	248.0 Da LogP 1.99 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(I)cc1`
ZINC3269660	0.706	254.2 Da LogP 2.45 TPSA 71.4	✓ Ro5	Alert	`O=C(O)c1ccc(C(=O)C(=O)c2ccccc2)cc1`
ZINC34573580	0.706	496.5 Da LogP 4.86 TPSA 149.2	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(c2ccc(C(=O)O)cc2)(c2ccc(C(=O)O)cc…`
ZINC388063	0.706	201.0 Da LogP 2.15 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Br)cc1`
ZINC1258536	0.705	294.3 Da LogP 4.39 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)CCc1ccc(-c2cccc(C(F)(F)F)c2)cc1`
ZINC10357944	0.700	359.9 Da LogP 1.47 TPSA 69.7	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2)CC1`
ZINC72441319	0.691	478.0 Da LogP 2.89 TPSA 79.0	✓ Ro5	Alert	`O=C(NCc1ccc(N2CCOCC2)cc1)C1CCN(S(=O)(=O)c2ccc(C…`
ZINC9410262	0.691	464.0 Da LogP 2.56 TPSA 95.6	✓ Ro5	✓ Clean	`O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NCc1ccc…`
ZINC26544523	0.689	256.3 Da LogP 3.38 TPSA 46.5	✓ Ro5	✓ Clean	`COc1cccc(-c2ccc(CCC(=O)O)cc2)c1`
ZINC11122900	0.684	473.0 Da LogP 4.22 TPSA 75.7	✓ Ro5	✓ Clean	`COc1ccc2cc(CNC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)C…`
ZINC24990483	0.680	379.3 Da LogP 2.92 TPSA 66.5	✓ Ro5	✓ Clean	`CCCNC(=O)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1`
ZINC12977338	0.679	450.9 Da LogP 2.83 TPSA 84.9	✓ Ro5	✓ Clean	`O=C(NCc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccc(Cl)…`
ZINC15306924	0.679	453.0 Da LogP 3.07 TPSA 84.9	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)…`
ZINC72434130	0.679	491.1 Da LogP 2.81 TPSA 73.0	✓ Ro5	Alert	`CN1CCN(c2ccc(CNC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4…`
ZINC789462	0.679	436.9 Da LogP 2.79 TPSA 84.9	✓ Ro5	✓ Clean	`O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc(Cl)c…`
ZINC156520	0.667	268.3 Da LogP 3.25 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(/C=C/c2ccc(C(=O)O)cc2)cc1`
ZINC1759946	0.667	256.3 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Cc2ccc(C(=O)O)cc2)cc1`
ZINC3353242	0.667	398.9 Da LogP 3.12 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1`
ZINC34009333	0.667	376.4 Da LogP 3.96 TPSA 111.9	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2…`
ZINC346855	0.667	274.3 Da LogP 3.23 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Sc2ccc(C(=O)O)cc2)cc1`
ZINC4309722	0.667	270.2 Da LogP 3.50 TPSA 99.3	✓ Ro5	Alert	`O=C(O)c1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1`
ZINC59301968	0.667	394.3 Da LogP 2.54 TPSA 111.9	✓ Ro5	✓ Clean	`O=C(O)c1ccc(P(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2…`
ZINC71773889	0.667	206.1 Da LogP -1.77 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(C[C@H](O)C(=O)O)C[C@H](O)C(=O)O`
ZINC71773891	0.667	206.1 Da LogP -1.77 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(C[C@@H](O)C(=O)O)C[C@@H](O)C(=O)O`
ZINC9435441	0.667	482.0 Da LogP 2.70 TPSA 95.6	✓ Ro5	✓ Clean	`O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCc1…`

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.