Protein profile

KP13_03926

Nucleoside permease nupC

Genome: KpKP13

Gene: AHE45328.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GL94

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Amino acids 405

Annotations 7

Features 42

PDB binders 9

Druggability 0.968

Overview

Basic information about this protein and its source genome.

Accession: KP13_03926
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE45328.1
Status: annotated
Amino acids: 405
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:0005337 Enables the transfer of a nucleoside, a nucleobase linked to either beta-D-ribofuranose (ribonucleoside) or 2-deoxy-beta-D-ribofuranose, (a deoxyribonucleotide) from one side of a membrane to the other. GO:1901642 The directed movement of nucleoside across a membrane. 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:0015212 Enables the transfer of cytidine, cytosine riboside, from one side of a membrane to the other. GO:0015506 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: nucleoside(out) + H+(out) = nucleoside(in) + H+(in).

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 26.343
Human E-value: 1.1e-23
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: CytoplasmicMembrane
ColabFold pLDDT: 90.59

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 0.968

Structure A0A0H3GL94

Pocket Pocket 1

P2Rank 0.789

Structure A0A0H3GL94

Pocket Pocket 1

ColabFold model

FPocket 0.955 · Pocket 1

P2Rank 0.865 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 170 / 4744 genomes with a hit

Normalized 0.036

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

7 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:0005337 Enables the transfer of a nucleoside, a nucleobase linked to either beta-D-ribofuranose (ribonucleoside) or 2-deoxy-beta-D-ribofuranose, (a deoxyribonucleotide) from one side of a membrane to the other.
GO:1901642 The directed movement of nucleoside across a membrane.
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:0015212 Enables the transfer of cytidine, cytosine riboside, from one side of a membrane to the other.
GO:0015506 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: nucleoside(out) + H+(out) = nucleoside(in) + H+(in).
GO:0015213 Enables the transfer of uridine, uracil riboside, from one side of a membrane to the other.

Sequence Features

Domain/signature hits from InterPro and related databases.

42 records

Show feature table

Start	End	DB	Term	Name
204	223	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
309	313	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
311	333	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
71	90	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
177	197	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
32	42	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
252	285	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
224	251	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
15	32	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
314	333	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
39	61	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
21	93	Pfam	PF01773	Na+ dependent nucleoside transporter N-terminus
21	93	InterPro	IPR002668	Concentrative nucleoside transporter N-terminal domain
60	70	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
386	404	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
284	306	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
12	31	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
43	59	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
405	405	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
255	277	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	11	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
334	344	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
286	291	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
204	402	Pfam	PF07662	Na+ dependent nucleoside transporter C-terminus
204	402	InterPro	IPR011657	Concentrative nucleoside transporter C-terminal domain
120	176	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
178	197	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
97	119	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
345	366	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
367	385	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
292	308	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
103	201	Pfam	PF07670	Nucleoside recognition
103	201	InterPro	IPR011642	Nucleoside transporter/FeoB GTPase, Gate domain
4	404	PANTHER	PTHR10590	SODIUM/NUCLEOSIDE COTRANSPORTER
4	404	InterPro	IPR008276	Concentrative nucleoside transporter
71	90	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.
345	367	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
204	223	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
382	404	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
97	119	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
198	203	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.

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_A0A0H3GL94	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_03926	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
1				0.968
10				0.498
24				0.464

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	10.55	0.567
2	8.33	0.444
3	7.08	0.367
4	3.41	0.122
5	1.92	0.039

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
1				0.955
18				0.398
3				0.315

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	13.34	0.682
2	10.14	0.545
3	3.7	0.14
4	2.66	0.078
5	2.01	0.044

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.

63 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
5UD	4PB2	Q9KPL5	262.2 Da LogP -2.71 TPSA 124.8	✓ Ro5	✓ Clean	`C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)…`
6ZL	5L24	G4CRQ5	949.1 Da LogP -3.24 TPSA 357.1	3 viol.	✓ Clean	`CCCCCCCCC(CCCCCCCC)(CO[C@H]1[C@@H]([C@H]([C@@H]…`
ADN	4PD9	Q9KPL5	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
CTN	4PDA	Q9KPL5	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)C…`
DMU	3TIJ	Q9KPL5	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C…`
GEO	4PD5	Q9KPL5	263.2 Da LogP -1.29 TPSA 110.6	✓ Ro5	✓ Clean	`C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(…`
P0C	4PD8	Q9KPL5	281.3 Da LogP -1.36 TPSA 120.6	✓ Ro5	✓ Clean	`CC1=CC2=CN(C(=O)N=C2N1)[C@H]3[C@@H]([C@@H]([C@H…`
RBV	4PB1	Q9KPL5	244.2 Da LogP -3.01 TPSA 143.7	✓ Ro5	✓ Clean	`c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=…`
ZE8	4PD7	Q9KPL5	228.2 Da LogP -2.15 TPSA 104.8	✓ Ro5	✓ Clean	`C1=CN(C(=O)N=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO…`

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
CHEMBL3427690	O43868	6.19	448.5 Da LogP 1.30 TPSA 151.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1nc(NCc1ccc(-c3ccccc3)cc1)n2[C@@H]1O[C…`
CHEMBL3809613	O43868	6.03	536.6 Da LogP 1.45 TPSA 181.0	3 viol.	✓ Clean	`Nc1ncnc2c1nc(NCc1ccc(-c3ccccc3)c(OCCCCO)c1)n2[C…`
CHEMBL3809974	O43868	6.00	449.5 Da LogP 0.69 TPSA 164.5	1 viol.	✓ Clean	`Nc1ncnc2c1nc(NCc1ccc(-c3cccnc3)cc1)n2[C@@H]1O[C…`
URI	O43868	—	244.2 Da LogP -2.85 TPSA 124.8	✓ Ro5	✓ Clean	`C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)C…`

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
ZINC1035331	1.000	244.2 Da LogP -3.01 TPSA 143.7	✓ Ro5	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1`
ZINC1091444	1.000	244.2 Da LogP -3.01 TPSA 143.7	✓ Ro5	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)n1`
ZINC11616075	1.000	263.2 Da LogP -1.29 TPSA 110.6	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1`
ZINC1446448	1.000	244.2 Da LogP -2.85 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[…`
ZINC1501015302	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC1568870	1.000	228.2 Da LogP -2.15 TPSA 104.8	✓ Ro5	✓ Clean	`O=c1ncccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O`
ZINC17175898	1.000	263.2 Da LogP -1.29 TPSA 110.6	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)C2(F)F)c(=O)n1`
ZINC18279854	1.000	263.2 Da LogP -1.29 TPSA 110.6	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1`
ZINC2039285652	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285654	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285655	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2047673	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O`
ZINC2053493147	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2053493148	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2169830	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC21981353	1.000	244.2 Da LogP -3.01 TPSA 143.7	✓ Ro5	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)n1`
ZINC21985887	1.000	263.2 Da LogP -1.29 TPSA 110.6	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)C2(F)F)c(=O)n1`
ZINC238809245	1.000	510.6 Da LogP -0.45 TPSA 178.5	3 viol.	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C…`
ZINC252695223	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC252695224	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC252695226	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC3201876	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O`
ZINC3201878	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC3830178	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O`
ZINC3830179	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O`
ZINC3831418	1.000	244.2 Da LogP -3.01 TPSA 143.7	✓ Ro5	✓ Clean	`NC(=O)c1ncn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)n1`
ZINC3831421	1.000	244.2 Da LogP -3.01 TPSA 143.7	✓ Ro5	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O…`
ZINC3872673	1.000	263.2 Da LogP -1.29 TPSA 110.6	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](CO)[C@H](O)C2(F)F)c(=O)n1`
ZINC3978047	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O`
ZINC3978048	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@H]1O`
ZINC3978049	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O`
ZINC4048240	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC58649715	1.000	496.6 Da LogP -0.84 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC59978443	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](…`
ZINC6119090	1.000	228.2 Da LogP -2.15 TPSA 104.8	✓ Ro5	✓ Clean	`O=c1ncccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC6532	1.000	263.2 Da LogP -1.29 TPSA 110.6	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO)[C@H](O)C2(F)F)c(=O)n1`
ZINC6599340	1.000	228.2 Da LogP -2.15 TPSA 104.8	✓ Ro5	✓ Clean	`O=c1ncccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O`
ZINC6599341	1.000	228.2 Da LogP -2.15 TPSA 104.8	✓ Ro5	✓ Clean	`O=c1ncccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O`
ZINC6599342	1.000	228.2 Da LogP -2.15 TPSA 104.8	✓ Ro5	✓ Clean	`O=c1ncccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O`
ZINC6603353	1.000	244.2 Da LogP -3.01 TPSA 143.7	✓ Ro5	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)…`
ZINC66157001	1.000	468.5 Da LogP -1.62 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H]…`
ZINC70669941	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC70669943	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC83433913	1.000	426.5 Da LogP -2.79 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO…`
ZINC85482724	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC8580514	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O`
ZINC86002923	1.000	426.5 Da LogP -2.79 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)…`
ZINC895113	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O`
ZINC896706	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O`
ZINC970363	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O`

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.