Protein profile

VK055_4116

major Facilitator Superfamily protein

Genome: KpATCC43816

Gene: AIK82662.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GT04

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Amino acids 418

Annotations 3

Features 49

PDB binders 1

Druggability 0.985

Overview

Basic information about this protein and its source genome.

Accession: VK055_4116
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK82662.1
Status: annotated
Amino acids: 418
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:0055085 The process in which a solute is transported across a lipid bilayer, 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.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 22.632
Human E-value: 3.27e-08
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 24.471
Localization: CytoplasmicMembrane
ColabFold pLDDT: 84.41

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 0.985

Structure A0A0H3GT04

Pocket Pocket 22

P2Rank 0.959

Structure A0A0H3GT04

Pocket Pocket 1

ColabFold model

FPocket 0.957 · Pocket 26

P2Rank 0.958 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 28 / 4744 genomes with a hit

Normalized 0.006

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 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:0055085 The process in which a solute is transported across a lipid bilayer, 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.

Sequence Features

Domain/signature hits from InterPro and related databases.

49 records

Show feature table

Start	End	DB	Term	Name
96	118	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
157	177	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
416	418	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
304	326	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
390	394	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
69	91	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
397	415	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
275	297	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
29	418	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
29	418	InterPro	IPR020846	Major facilitator superfamily domain
256	274	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
178	188	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
330	352	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
211	230	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
365	387	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
26	414	CDD	cd17319	MFS_ExuT_GudP_like
117	121	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
365	389	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
21	214	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
21	214	InterPro	IPR036259	MFS transporter superfamily
330	353	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
19	417	SUPERFAMILY	SSF103473	MFS general substrate transporter
19	417	InterPro	IPR036259	MFS transporter superfamily
71	90	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
231	255	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
325	329	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
354	364	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
233	255	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
91	96	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
34	380	Pfam	PF07690	Major Facilitator Superfamily
34	380	InterPro	IPR011701	Major facilitator superfamily
122	145	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
298	303	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
146	156	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
275	297	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
227	418	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
227	418	InterPro	IPR036259	MFS transporter superfamily
158	180	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
97	116	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.
1	26	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
395	415	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
123	145	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
27	409	PANTHER	PTHR11662	SOLUTE CARRIER FAMILY 17
190	212	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
27	51	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
27	49	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
52	70	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
189	210	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_A0A0H3GT04	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_4116	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
22				0.985
25				0.289
16				0.255

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	36.21	0.955
2	3.25	0.113
3	1.62	0.026
4	1.62	0.026
5	1.07	0.007

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
26				0.957
29				0.855

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				34.17	0.949
2				1.55	0.023

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.

60 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
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(…`
CHEMBL1200712	Q7TSF2	7.40	960.8 Da LogP -6.68 TPSA 370.7	2 viol.	Alert	`Cc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)[O-])cc(S(=O…`
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=…`
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=…`
Y0X	Q7TSF2	6.72	904.9 Da LogP 6.07 TPSA 377.9	4 viol.	Alert	`COc1c(ccc(c1)c2cc(c(cc2)/N=N/c3c(c4c(c(cc(c4cc3…`
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…`
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)…`
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…`

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
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)…`
ZINC13086462	0.635	423.4 Da LogP 3.04 TPSA 179.7	✓ Ro5	Alert	`Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(/N=N\c3cccc…`
ZINC3954008	0.635	423.4 Da LogP 3.04 TPSA 179.7	✓ Ro5	Alert	`Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(/N=N/c3cccc…`
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`
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`
ZINC100036265	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`
ZINC100071552	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`
ZINC113074329	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`
ZINC13522679	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`
ZINC4353160	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`
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`
ZINC1687273	0.600	374.4 Da LogP 3.56 TPSA 102.3	✓ Ro5	✓ Clean	`COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(OC)c…`
ZINC4726346	0.600	225.2 Da LogP -4.73 TPSA 164.5	1 viol.	✓ Clean	`NC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H…`
ZINC4726347	0.600	225.2 Da LogP -4.73 TPSA 164.5	1 viol.	✓ Clean	`NC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]…`
ZINC4726348	0.600	225.2 Da LogP -4.73 TPSA 164.5	1 viol.	✓ Clean	`NC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]…`
ZINC4726349	0.600	225.2 Da LogP -4.73 TPSA 164.5	1 viol.	✓ Clean	`NC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](…`
ZINC1655202	0.583	360.4 Da LogP 3.26 TPSA 113.3	✓ Ro5	✓ Clean	`COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(O)c1C`
ZINC31166761	0.583	402.4 Da LogP 4.18 TPSA 102.3	✓ Ro5	✓ Clean	`COc1c(C)c(O)c(C)c(C)c1C(=O)Oc1c(C)c(C)c(C(=O)O)…`
ZINC5372848	0.577	211.2 Da LogP -4.07 TPSA 150.5	1 viol.	✓ Clean	`O=C(NO)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO`
ZINC5372851	0.577	211.2 Da LogP -4.07 TPSA 150.5	1 viol.	✓ Clean	`O=C(NO)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO`
ZINC5372852	0.577	211.2 Da LogP -4.07 TPSA 150.5	1 viol.	✓ Clean	`O=C(NO)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO`
ZINC5372854	0.577	211.2 Da LogP -4.07 TPSA 150.5	1 viol.	✓ Clean	`O=C(NO)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO`
ZINC13514678	0.563	338.3 Da LogP -0.35 TPSA 144.5	✓ Ro5	✓ Clean	`O=C(/C=C\c1ccc(O)cc1)O[C@@H]1C[C@](O)(C(=O)O)C[…`
ZINC34042772	0.563	338.3 Da LogP -0.35 TPSA 144.5	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@@](O)(C(=O)O)C…`
ZINC3804525	0.563	338.3 Da LogP -0.35 TPSA 144.5	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@](O)(C(=O)O)C[…`
ZINC104177173	0.557	483.4 Da LogP 3.37 TPSA 206.1	✓ Ro5	Alert	`COc1cc([N+](=O)[O-])ccc1/N=N\c1cc(S(=O)(=O)O)c2…`
ZINC4416412	0.557	483.4 Da LogP 3.37 TPSA 206.1	✓ Ro5	Alert	`COc1cc([N+](=O)[O-])ccc1/N=N/c1cc(S(=O)(=O)O)c2…`

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.