Protein profile

PA0583

hypothetical protein

Genome: NC_002516.2

Gene: PA0583 Structure source: AlphaFold UniProt Q9I5V4

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Amino acids 180

Annotations 7

Features 11

PDB binders 8

Druggability 0.554

Overview

Basic information about this protein and its source genome.

Accession: PA0583
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA0583
Status: annotated
Amino acids: 180
Structure source: AlphaFold

2.7.6.3

GO:0003848 Catalysis of the reaction: 2-amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine + ATP = (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate + AMP + 2 H+. GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0016301 Catalysis of the transfer of a phosphate group, usually from ATP, to a substrate molecule. GO:0046656 The chemical reactions and pathways resulting in the formation of folic acid, pteroylglutamic acid. GO:0046654 The chemical reactions and pathways resulting in the formation of tetrahydrofolate, 5,6,7,8-tetrahydrofolic acid, a folate derivative bearing additional hydrogens on the pterin group. GO:0009396 The chemical reactions and pathways resulting in the formation of folic acid and its derivatives.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Cytoplasmic

Selected Druggability evidence

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 0.554

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 6 GO

Enzyme Commission (EC)

2.7.6.3

Gene Ontology (GO)

GO:0003848 Catalysis of the reaction: 2-amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine + ATP = (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate + AMP + 2 H+.
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0016301 Catalysis of the transfer of a phosphate group, usually from ATP, to a substrate molecule.
GO:0046656 The chemical reactions and pathways resulting in the formation of folic acid, pteroylglutamic acid.
GO:0046654 The chemical reactions and pathways resulting in the formation of tetrahydrofolate, 5,6,7,8-tetrahydrofolic acid, a folate derivative bearing additional hydrogens on the pterin group.
GO:0009396 The chemical reactions and pathways resulting in the formation of folic acid and its derivatives.

Sequence Features

Domain/signature hits from InterPro and related databases.

11 records

Show feature table

Start	End	DB	Term	Name
6	130	NCBIfam	TIGR01498	2-amino-4-hydroxy-6-hydroxymethyldihydropteridine diphosphokinase
6	130	InterPro	IPR000550	7,8-Dihydro-6-hydroxymethylpterin-pyrophosphokinase, HPPK
5	172	Gene3D	G3DSA:3.30.70.560	-
5	172	InterPro	IPR035907	7,8-Dihydro-6-hydroxymethylpterin-pyrophosphokinase HPPK superfamily
1	162	PANTHER	PTHR43071	2-AMINO-4-HYDROXY-6-HYDROXYMETHYLDIHYDROPTERIDINE PYROPHOSPHOKINASE
5	152	SUPERFAMILY	SSF55083	6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase, HPPK
5	152	InterPro	IPR035907	7,8-Dihydro-6-hydroxymethylpterin-pyrophosphokinase HPPK superfamily
7	130	Pfam	PF01288	7,8-dihydro-6-hydroxymethylpterin-pyrophosphokinase (HPPK)
7	130	InterPro	IPR000550	7,8-Dihydro-6-hydroxymethylpterin-pyrophosphokinase, HPPK
6	128	CDD	cd00483	HPPK
6	128	InterPro	IPR000550	7,8-Dihydro-6-hydroxymethylpterin-pyrophosphokinase, HPPK

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

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Structural evidence

0 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA0583	AlphaFold	—	—	full sequence	—	Viewing

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
2				0.554
5				0.201

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.

79 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
5RW	5ETR	Q2G0Q5	291.3 Da LogP 1.66 TPSA 100.5	✓ Ro5	✓ Clean	`c1cc(ccc1CSc2[nH]c3c(n2)N=C(NC3=O)N)F`
5RX	5ETS	Q2G0Q5	307.8 Da LogP 2.17 TPSA 100.5	✓ Ro5	✓ Clean	`c1cc(ccc1CSc2[nH]c3c(n2)C(=O)NC(=N3)N)Cl`
5RY	5ETT	Q2G0Q5	316.3 Da LogP 1.53 TPSA 124.2	✓ Ro5	✓ Clean	`c1cc(c(cc1C#N)F)CSc2[nH]c3c(n2)C(=O)NC(=N3)N`
5RZ	5ETV	Q2G0Q5	380.2 Da LogP 1.97 TPSA 117.5	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)CSc2[nH]c3c(n2)C(=O)NC(=N3)N)Br`
APC	2QX0	A0A5P8YCA3	505.2 Da LogP -1.52 TPSA 269.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
B55	3QBC	A0A0H3JXR3	183.2 Da LogP -0.48 TPSA 100.5	✓ Ro5	✓ Clean	`c12c([nH]c(n1)S)N=C(NC2=O)N`
PH2	2QX0	A0A5P8YCA3	195.2 Da LogP -1.16 TPSA 116.4	✓ Ro5	✓ Clean	`C1C(=NC2=C(N1)N=C(NC2=O)N)CO`
ROI	1CBK	P43777	209.2 Da LogP 0.14 TPSA 116.4	✓ Ro5	✓ Clean	`CC1(C(=NC2=C(N1)N=C(NC2=O)N)O)C`

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
CHEMBL3817872	X5EH84	6.92	309.3 Da LogP 1.80 TPSA 100.4	✓ Ro5	✓ Clean	`Nc1nc2[nH]c(SCc3c(F)cccc3F)nc2c(=O)[nH]1`
CHEMBL3818561	X5EH84	6.68	305.3 Da LogP 1.97 TPSA 100.4	✓ Ro5	✓ Clean	`Cc1ccc(F)c(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)c1`
CHEMBL3819387	X5EH84	6.66	291.3 Da LogP 1.66 TPSA 100.4	✓ Ro5	✓ Clean	`Nc1nc2[nH]c(SCc3cccc(F)c3)nc2c(=O)[nH]1`
CHEMBL3818521	X5EH84	6.58	309.3 Da LogP 1.80 TPSA 100.4	✓ Ro5	✓ Clean	`Nc1nc2[nH]c(SCc3ccc(F)cc3F)nc2c(=O)[nH]1`
CHEMBL3818609	X5EH84	6.54	309.3 Da LogP 1.80 TPSA 100.4	✓ Ro5	✓ Clean	`Nc1nc2[nH]c(SCc3ccc(F)c(F)c3)nc2c(=O)[nH]1`
CHEMBL3819161	X5EH84	6.52	321.3 Da LogP 1.67 TPSA 109.7	✓ Ro5	✓ Clean	`COc1ccc(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)c(F)c1`
CHEMBL3818783	X5EH84	6.42	287.3 Da LogP 1.83 TPSA 100.4	✓ Ro5	✓ Clean	`Cc1cccc(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)c1`
5RU	X5EH84	6.35	291.3 Da LogP 1.66 TPSA 100.5	✓ Ro5	✓ Clean	`c1ccc(c(c1)CSc2[nH]c3c(n2)C(=O)NC(=N3)N)F`
CHEMBL3818011	X5EH84	6.33	287.3 Da LogP 1.83 TPSA 100.4	✓ Ro5	✓ Clean	`Cc1ccccc1CSc1nc2c(=O)[nH]c(N)nc2[nH]1`
5RV	X5EH84	6.29	298.3 Da LogP 1.39 TPSA 124.2	✓ Ro5	✓ Clean	`c1ccc(c(c1)CSc2[nH]c3c(n2)C(=O)N=C(N3)N)C#N`
CHEMBL3818008	X5EH84	6.28	303.3 Da LogP 1.53 TPSA 109.7	✓ Ro5	✓ Clean	`COc1ccc(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)cc1`
CHEMBL3818368	X5EH84	6.27	318.3 Da LogP 1.43 TPSA 143.6	✓ Ro5	✓ Clean	`Nc1nc2[nH]c(SCc3ccccc3[N+](=O)[O-])nc2c(=O)[nH]1`
CHEMBL3819246	X5EH84	6.24	307.8 Da LogP 2.17 TPSA 100.4	✓ Ro5	✓ Clean	`Nc1nc2[nH]c(SCc3cccc(Cl)c3)nc2c(=O)[nH]1`
CHEMBL3818467	X5EH84	6.19	303.3 Da LogP 1.53 TPSA 109.7	✓ Ro5	✓ Clean	`COc1cccc(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)c1`
YH2	X5EH84	6.18	298.3 Da LogP 1.39 TPSA 124.2	✓ Ro5	✓ Clean	`c1cc(ccc1CSc2[nH]c3c(n2)C(=O)NC(=N3)N)C#N`
CHEMBL3819223	X5EH84	6.11	298.3 Da LogP 1.39 TPSA 124.2	✓ Ro5	✓ Clean	`N#Cc1cccc(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)c1`
CHEMBL3359158	X5EH84	6.09	377.4 Da LogP 2.87 TPSA 117.5	✓ Ro5	✓ Clean	`Nc1nc2[nH]c(SCC(=O)c3ccc(-c4ccccc4)cc3)nc2c(=O)…`
CHEMBL3818941	X5EH84	6.08	301.4 Da LogP 2.14 TPSA 100.4	✓ Ro5	✓ Clean	`Cc1cccc(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)c1C`
CHEMBL3818002	X5EH84	6.02	352.2 Da LogP 2.28 TPSA 100.4	✓ Ro5	✓ Clean	`Nc1nc2[nH]c(SCc3ccc(Br)cc3)nc2c(=O)[nH]1`
CHEMBL3359161	X5EH84	—	273.3 Da LogP 1.52 TPSA 100.4	✓ Ro5	✓ Clean	`Nc1nc2[nH]c(SCc3ccccc3)nc2c(=O)[nH]1`
YH5	X5EH84	—	331.4 Da LogP 1.21 TPSA 126.8	✓ Ro5	✓ Clean	`COc1ccc(cc1)C(=O)CSc2[nH]c3c(n2)C(=O)NC(=N3)N`

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
ZINC105469665	0.855	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)CP(=O…`
ZINC13527614	0.855	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)CP(=O)…`
ZINC219330894	0.855	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873852	0.855	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873853	0.855	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=O…`
ZINC3873854	0.855	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873855	0.855	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=O…`
ZINC12360002	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12360703	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12503599	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC16546165	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)OP(=O)(…`
ZINC31977053	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC4806433	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC53683898	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC8586020	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)OP(=O…`
ZINC8586022	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC13518964	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1532515	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC1571045	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC1842158	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC2046931	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC2126310	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3201891	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3201893	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3830180	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3860156	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3977897	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O…`
ZINC4806442	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC8613167	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC4096224	0.768	346.2 Da LogP -1.90 TPSA 191.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](N)(=O)O)[C@@…`
ZINC105372833	0.750	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@H](O…`
ZINC105372837	0.750	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@H](O…`
ZINC17107643	0.750	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
ZINC204538551	0.750	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
ZINC5615251	0.712	375.3 Da LogP -0.55 TPSA 164.1	1 viol.	✓ Clean	`COP(=O)(OC)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@…`
ZINC5615253	0.712	375.3 Da LogP -0.55 TPSA 164.1	1 viol.	✓ Clean	`COP(=O)(OC)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C…`
ZINC5615258	0.712	375.3 Da LogP -0.55 TPSA 164.1	1 viol.	✓ Clean	`COP(=O)(OC)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@…`
ZINC5615263	0.712	375.3 Da LogP -0.55 TPSA 164.1	1 viol.	✓ Clean	`COP(=O)(OC)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C…`
ZINC12503850	0.705	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC141161066	0.705	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC141163786	0.705	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC4228246	0.705	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OS(=O…`
ZINC1582675	0.700	403.3 Da LogP 0.23 TPSA 164.1	1 viol.	✓ Clean	`CCOP(=O)(OCC)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[…`
ZINC5486730	0.700	403.3 Da LogP 0.23 TPSA 164.1	1 viol.	✓ Clean	`CCOP(=O)(OCC)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[…`
ZINC5486734	0.700	403.3 Da LogP 0.23 TPSA 164.1	1 viol.	✓ Clean	`CCOP(=O)(OCC)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)…`
ZINC5486740	0.700	403.3 Da LogP 0.23 TPSA 164.1	1 viol.	✓ Clean	`CCOP(=O)(OCC)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)…`
ZINC3871401	0.689	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3871402	0.689	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`

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.