Protein profile

KP13_01855

2-amino-4-hydroxy-6- hydroxymethyldihydropteridine pyrophosphokinase

Genome: KpKP13

Gene: AHE46295.1 folK Structure source: AlphaFold + ColabFold UniProt A0A0H3GNE6

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Amino acids 159

Annotations 7

Features 14

PDB binders 28

Druggability 0.288

Overview

Basic information about this protein and its source genome.

Accession: KP13_01855
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE46295.1 folK
Status: annotated
Amino acids: 159
Structure source: AlphaFold + ColabFold

2.7.6.3

GO:0009396 The chemical reactions and pathways resulting in the formation of folic acid and its derivatives. 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.

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 (%): 78.616
DEG E-value: 8.29e-93
Localization: Cytoplasmic
ColabFold pLDDT: 96.48

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 0.288

Structure A0A0H3GNE6

Pocket Pocket 1

P2Rank 0.669

Structure A0A0H3GNE6

Pocket Pocket 1

ColabFold model

FPocket 0.723 · Pocket 2

P2Rank 0.682 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 159 / 4744 genomes with a hit

Normalized 0.034

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:0009396 The chemical reactions and pathways resulting in the formation of folic acid and its derivatives.
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.

Sequence Features

Domain/signature hits from InterPro and related databases.

14 records

Show feature table

Start	End	DB	Term	Name
1	154	PANTHER	PTHR43071	2-AMINO-4-HYDROXY-6-HYDROXYMETHYLDIHYDROPTERIDINE PYROPHOSPHOKINASE
4	134	NCBIfam	TIGR01498	2-amino-4-hydroxy-6-hydroxymethyldihydropteridine diphosphokinase
4	134	InterPro	IPR000550	7,8-Dihydro-6-hydroxymethylpterin-pyrophosphokinase, HPPK
2	156	Gene3D	G3DSA:3.30.70.560	-
2	156	InterPro	IPR035907	7,8-Dihydro-6-hydroxymethylpterin-pyrophosphokinase HPPK superfamily
89	100	ProSitePatterns	PS00794	7,8-dihydro-6-hydroxymethylpterin-pyrophosphokinase signature.
89	100	InterPro	IPR000550	7,8-Dihydro-6-hydroxymethylpterin-pyrophosphokinase, HPPK
4	132	CDD	cd00483	HPPK
4	132	InterPro	IPR000550	7,8-Dihydro-6-hydroxymethylpterin-pyrophosphokinase, HPPK
2	159	FunFam	G3DSA:3.30.70.560:FF:000001	2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase
1	151	SUPERFAMILY	SSF55083	6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase, HPPK
1	151	InterPro	IPR035907	7,8-Dihydro-6-hydroxymethylpterin-pyrophosphokinase HPPK superfamily
5	134	Pfam	PF01288	7,8-dihydro-6-hydroxymethylpterin-pyrophosphokinase (HPPK)
5	134	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.

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_A0A0H3GNE6	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_01855	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				0.288
5				0.261

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				10.51	0.565

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				0.723

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				11.91	0.631

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.

99 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`
87Y	1DY3	P26281	313.4 Da LogP 1.23 TPSA 116.4	✓ Ro5	✓ Clean	`C[C@@]1(C(=NC2=C(N1)N=C(NC2=O)N)CO)CCc3ccccc3`
A4P	1EX8	P26281	764.3 Da LogP -1.62 TPSA 410.8	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
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)…`
DX4	4M5M	P26281	167.2 Da LogP 0.60 TPSA 83.4	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)C(=S)NC(=N2)N`
H73	7KDO	P26281	672.7 Da LogP -1.56 TPSA 285.1	3 viol.	✓ Clean	`CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCCN3CC[C@H](C…`
HH2	1RAO	P26281	353.1 Da LogP -0.98 TPSA 210.8	✓ Ro5	✓ Clean	`c1c(nc2c(n1)N=C(NC2=O)N)CO[P@](=O)(O)OP(=O)(O)O`
HHR	1RU2	P26281	193.2 Da LogP -1.21 TPSA 117.8	✓ Ro5	✓ Clean	`c1c(nc2c(n1)N=C(NC2=O)N)CO`
HHS	3IP0	P26281	207.1 Da LogP -1.01 TPSA 134.8	✓ Ro5	✓ Clean	`c1c(nc2c(n1)N=C(NC2=O)N)C(=O)O`
J1A	3UD5	P26281	584.7 Da LogP -1.38 TPSA 232.1	3 viol.	✓ Clean	`c1c(nc2c(n1)N=C(NC2=O)N)CNCCN3CCC(CC3)SC[C@@H]4…`
J1B	3UDE	P26281	614.7 Da LogP -0.54 TPSA 230.7	3 viol.	✓ Clean	`CC1(C(=NC2=C(N1)N=C(NC2=O)N)CNCCN3CCC(CC3)SC[C@…`
J1C	3UDV	P26281	628.7 Da LogP -1.02 TPSA 247.8	3 viol.	✓ Clean	`CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCCN3CCC(CC3)S…`
J1D	4F7V	P26281	634.6 Da LogP -3.68 TPSA 307.8	3 viol.	✓ Clean	`CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCC(=O)NCCS(=O…`
J1F	6AN4	P26281	693.6 Da LogP -4.13 TPSA 351.5	3 viol.	✓ Clean	`CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCC(=O)N(CC(=O…`
J1I	6AN6	P26281	682.7 Da LogP -2.04 TPSA 305.3	3 viol.	✓ Clean	`CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCCN(CCSC[C@@H…`
J1L	7KDR	P26281	704.7 Da LogP -2.88 TPSA 319.2	3 viol.	✓ Clean	`CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCCN3CC[C@H](C…`
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`
YH1	4M5G	P26281	301.3 Da LogP 1.20 TPSA 117.5	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)CSc2[nH]c3c(n2)C(=O)NC(=N3)N`
YH2	5ETQ	Q2G0Q5	298.3 Da LogP 1.39 TPSA 124.2	✓ Ro5	✓ Clean	`c1cc(ccc1CSc2[nH]c3c(n2)C(=O)NC(=N3)N)C#N`
YH3	4M5K	P26281	315.4 Da LogP 1.51 TPSA 117.5	✓ Ro5	✓ Clean	`Cc1cccc(c1)C(=O)CSc2[nH]c3c(n2)C(=O)NC(=N3)N`
YH4	4M5L	P26281	315.4 Da LogP 1.51 TPSA 117.5	✓ Ro5	✓ Clean	`Cc1ccccc1C(=O)CSc2[nH]c3c(n2)N=C(NC3=O)N`
YH5	4M5J	P26281	331.4 Da LogP 1.21 TPSA 126.8	✓ Ro5	✓ Clean	`COc1ccc(cc1)C(=O)CSc2[nH]c3c(n2)C(=O)NC(=N3)N`
YH6	4M5I	P26281	315.4 Da LogP 1.51 TPSA 117.5	✓ Ro5	✓ Clean	`Cc1ccc(cc1)C(=O)CSc2[nH]c3c(n2)N=C(NC3=O)N`
YH7	4M5N	P26281	167.2 Da LogP 0.60 TPSA 83.4	✓ Ro5	✓ Clean	`C1=NC2=C(NC(=S)N=C2N1)N`

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`
CHEMBL1928286	P26281	6.36	762.3 Da LogP -1.68 TPSA 412.2	3 viol.	✓ Clean	`Nc1nc2ncc(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)…`
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`
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`
CHEMBL3233217	P26281	—	195.2 Da LogP -1.06 TPSA 116.7	✓ Ro5	✓ Clean	`NC1N=C(O)c2nc(CO)cnc2N1`
CHEMBL3359161	X5EH84	—	273.3 Da LogP 1.52 TPSA 100.4	✓ Ro5	✓ Clean	`Nc1nc2[nH]c(SCc3ccccc3)nc2c(=O)[nH]1`

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
ZINC4555844	1.000	273.3 Da LogP 1.52 TPSA 100.4	✓ Ro5	✓ Clean	`Nc1nc2[nH]c(SCc3ccccc3)nc2c(=O)[nH]1`
ZINC5639805	1.000	331.4 Da LogP 1.21 TPSA 126.8	✓ Ro5	✓ Clean	`COc1ccc(C(=O)CSc2nc3c(=O)[nH]c(N)nc3[nH]2)cc1`
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)…`

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.