Protein profile

VK055_4200

H+ antiporter-2 family protein

Genome: KpATCC43816

Gene: AIK82745.1 Structure source: AlphaFold + ColabFold UniProt A0A483MW27

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Amino acids 511

Annotations 6

Features 56

PDB binders 1

Druggability 0.596

Overview

Basic information about this protein and its source genome.

Accession: VK055_4200
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK82745.1
Status: annotated
Amino acids: 511
Structure source: AlphaFold + ColabFold

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: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:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins. GO:0015721 The directed movement of bile acid and bile salts into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore. GO:1990961 A process that reduces or removes the toxicity of a xenobiotic by exporting it outside the cell.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 70.974
DEG E-value: 0.0
Localization: CytoplasmicMembrane
ColabFold pLDDT: 90.4

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 0.596

Structure A0A483MW27

Pocket Pocket 34

P2Rank 0.98

Structure A0A483MW27

Pocket Pocket 1

ColabFold model

FPocket 0.89 · Pocket 34

P2Rank 0.982 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 131 / 4744 genomes with a hit

Normalized 0.028

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

6 GO

Gene Ontology (GO)

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: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:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
GO:0015721 The directed movement of bile acid and bile salts into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore.
GO:1990961 A process that reduces or removes the toxicity of a xenobiotic by exporting it outside the cell.

Sequence Features

Domain/signature hits from InterPro and related databases.

56 records

Show feature table

Start	End	DB	Term	Name
132	142	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
502	511	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
193	203	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
17	501	NCBIfam	TIGR00711	DHA2 family efflux MFS transporter permease subunit
17	501	InterPro	IPR004638	Drug resistance transporter EmrB-like
109	131	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
23	416	Pfam	PF07690	Major Facilitator Superfamily
23	416	InterPro	IPR011701	Major facilitator superfamily
12	31	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	12	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
170	192	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
231	253	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
165	169	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
266	510	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
266	510	InterPro	IPR036259	MFS transporter superfamily
273	295	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
18	223	FunFam	G3DSA:1.20.1720.10:FF:000002	Multidrug resistance protein B
22	502	CDD	cd17503	MFS_LmrB_MDR_like
305	327	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
483	501	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
104	108	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
389	482	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
18	502	PANTHER	PTHR42718	MAJOR FACILITATOR SUPERFAMILY MULTIDRUG TRANSPORTER MFSC
224	234	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
325	335	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
84	103	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	25	SignalP_EUK	SignalP-noTM	SignalP-noTM
109	131	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
170	192	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
304	324	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
54	72	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
73	83	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
483	501	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
235	254	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
143	164	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
9	503	SUPERFAMILY	SSF103473	MFS general substrate transporter
9	503	InterPro	IPR036259	MFS transporter superfamily
355	365	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
12	31	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
336	354	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
299	303	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
366	388	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
275	298	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
143	165	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
18	223	Gene3D	G3DSA:1.20.1720.10	Multidrug resistance protein D
18	506	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
18	506	InterPro	IPR020846	Major facilitator superfamily domain
204	223	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
204	221	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
371	393	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
339	356	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
54	76	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
32	53	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
255	274	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
1	11	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
83	105	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_A0A483MW27	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_4200	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
34				0.596
32				0.006

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	58.82	0.98
2	11.6	0.534
3	8.6	0.392
4	5.79	0.233
5	4.1	0.135

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
34				0.89
36				0.071
31				0.005
35				0.005

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	60.7	0.982
2	8.12	0.366
3	7.41	0.327
4	4.85	0.178
5	4.84	0.177

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.

61 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
J0M	6E9O	J7QAK3	196.2 Da LogP -3.49 TPSA 138.5	1 viol.	✓ Clean	`C([C@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)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
4YH	A0R5K5	—	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…`
CHEMBL1502567	A0R5K5	—	196.2 Da LogP 1.85 TPSA 34.4	✓ Ro5	✓ Clean	`O=c1c2ccccc2nc2ccccn12`
CHEMBL224214	A0R5K5	—	204.6 Da LogP 2.16 TPSA 72.0	✓ Ro5	Alert	`N#CC(C#N)=NNc1cccc(Cl)c1`
CHEMBL4164617	A0R5K5	—	265.1 Da LogP 3.15 TPSA 34.4	✓ Ro5	✓ Clean	`O=c1c2cccc(Cl)c2nc2c(Cl)cccn12`
CHEMBL4168026	A0R5K5	—	232.2 Da LogP 2.13 TPSA 34.4	✓ Ro5	✓ Clean	`O=c1c2ccccc2nc2c(F)cc(F)cn12`
CHEMBL4169953	A0R5K5	—	244.7 Da LogP 2.81 TPSA 34.4	✓ Ro5	✓ Clean	`Cc1cccn2c(=O)c3cccc(Cl)c3nc12`
CHEMBL4171005	A0R5K5	—	230.7 Da LogP 2.50 TPSA 34.4	✓ Ro5	✓ Clean	`O=c1c2ccc(Cl)cc2nc2ccccn12`
CHEMBL4171337	A0R5K5	—	210.2 Da LogP 2.16 TPSA 34.4	✓ Ro5	✓ Clean	`Cc1cccn2c(=O)c3ccccc3nc12`
CHEMBL4172500	A0R5K5	—	248.6 Da LogP 2.64 TPSA 34.4	✓ Ro5	✓ Clean	`O=c1c2cccc(Cl)c2nc2ccc(F)cn12`
CHEMBL4172832	A0R5K5	—	228.2 Da LogP 2.30 TPSA 34.4	✓ Ro5	✓ Clean	`Cc1ccn2c(=O)c3cccc(F)c3nc2c1`

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
ZINC161387	1.000	204.6 Da LogP 2.16 TPSA 72.0	✓ Ro5	Alert	`N#CC(C#N)=NNc1cccc(Cl)c1`
ZINC11592819	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO`
ZINC11592820	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)…`
ZINC11592821	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O…`
ZINC1531006	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O…`
ZINC1531007	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)…`
ZINC33991088	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]…`
ZINC34049524	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O…`
ZINC34370883	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](…`
ZINC4403706	0.950	256.2 Da LogP -4.77 TPSA 178.9	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H…`
ZINC4403707	0.950	256.2 Da LogP -4.77 TPSA 178.9	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H…`
ZINC4403708	0.950	256.2 Da LogP -4.77 TPSA 178.9	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]…`
ZINC4403709	0.950	256.2 Da LogP -4.77 TPSA 178.9	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]…`
ZINC4521295	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H…`
ZINC4521296	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]…`
ZINC4521297	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]…`
ZINC4521298	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](…`
ZINC5830322	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)…`
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…`
ZINC142261274	0.738	452.6 Da LogP 4.86 TPSA 71.8	✓ Ro5	✓ Clean	`COC(=O)c1cccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC…`
ZINC173252	0.692	275.1 Da LogP 2.61 TPSA 34.4	✓ Ro5	✓ Clean	`O=c1c2ccc(Br)cc2nc2ccccn12`
ZINC13492624	0.691	440.6 Da LogP 4.75 TPSA 72.7	✓ Ro5	✓ Clean	`COc1ccc(CCNCCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)…`
ZINC6005366	0.691	440.6 Da LogP 4.75 TPSA 72.7	✓ Ro5	✓ Clean	`COc1ccc(CCNCCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C…`
ZINC110918	0.688	239.1 Da LogP 2.81 TPSA 72.0	✓ Ro5	Alert	`N#CC(C#N)=NNc1cc(Cl)cc(Cl)c1`
ZINC5591588	0.679	332.5 Da LogP 4.24 TPSA 45.5	✓ Ro5	✓ Clean	`CCN(CC)CCC[C@@](C#N)(c1ccc(OC)c(OC)c1)C(C)C`
ZINC6636716	0.679	332.5 Da LogP 4.24 TPSA 45.5	✓ Ro5	✓ Clean	`CCN(CC)CCC[C@](C#N)(c1ccc(OC)c(OC)c1)C(C)C`
ZINC1554503643	0.676	260.6 Da LogP 1.29 TPSA 106.1	✓ Ro5	Alert	`N#CC(=O)C(=NNc1cccc(Cl)c1)C(=O)C#N`
ZINC113108578	0.667	484.6 Da LogP 4.86 TPSA 73.2	✓ Ro5	✓ Clean	`COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C…`
ZINC80809733	0.667	484.6 Da LogP 4.86 TPSA 73.2	✓ Ro5	✓ Clean	`COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(…`
ZINC4194526	0.657	249.1 Da LogP 2.26 TPSA 72.0	✓ Ro5	Alert	`N#CC(C#N)=NNc1cccc(Br)c1`
ZINC5427363	0.647	239.1 Da LogP 2.81 TPSA 72.0	✓ Ro5	Alert	`N#CC(C#N)=NNc1ccc(Cl)c(Cl)c1`
ZINC5761247	0.647	276.4 Da LogP 2.86 TPSA 68.3	✓ Ro5	✓ Clean	`COc1ccc([C@@](C#N)(CCCN)C(C)C)cc1OC`
ZINC5761472	0.647	276.4 Da LogP 2.86 TPSA 68.3	✓ Ro5	✓ Clean	`COc1ccc([C@](C#N)(CCCN)C(C)C)cc1OC`
ZINC801649	0.641	240.2 Da LogP 1.55 TPSA 71.7	✓ Ro5	✓ Clean	`O=C(O)c1cccn2c(=O)c3ccccc3nc12`
ZINC12359024	0.632	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O`
ZINC13533920	0.632	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC1532740	0.632	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O`
ZINC1549593	0.632	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC2013424	0.632	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O`
ZINC3581021	0.632	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC3860635	0.632	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O`
ZINC4454	0.632	240.2 Da LogP 1.55 TPSA 71.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc2nc3ccccn3c(=O)c2c1`
ZINC5783661	0.632	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O`
ZINC6072527	0.632	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC8579422	0.625	210.2 Da LogP -4.02 TPSA 138.5	1 viol.	✓ Clean	`O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO`

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.