Protein profile

KP13_31805

Sulfur carrier protein ThiS adenylyltransferase

Genome: KpKP13

Gene: AHE46929.1 thiF Structure source: AlphaFold + ColabFold UniProt A0A0H3GQ09

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Amino acids 251

Annotations 7

Features 12

PDB binders 9

Druggability 0.159

Overview

Basic information about this protein and its source genome.

Accession: KP13_31805
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE46929.1 thiF
Status: annotated
Amino acids: 251
Structure source: AlphaFold + ColabFold

GO:0008641 Catalysis of the activation of small proteins, such as ubiquitin or ubiquitin-like proteins, through the formation of an ATP-dependent high-energy thiolester bond. GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0046872 Binding to a metal ion. GO:0016779 Catalysis of the transfer of a nucleotidyl group from one compound (donor) to another (acceptor). GO:0008146 Catalysis of the transfer of a sulfate group from 3'-phosphoadenosine 5'-phosphosulfate to the hydroxyl group of an acceptor, producing the sulfated derivative and 3'-phosphoadenosine 5'-phosphate.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 41.036
Human E-value: 5.49e-42
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 48.996
DEG E-value: 9.11e-78
Localization: CytoplasmicMembrane
ColabFold pLDDT: 94.28

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 0.159

Structure A0A0H3GQ09

Pocket Pocket 4

P2Rank 0.919

Structure A0A0H3GQ09

Pocket Pocket 1

ColabFold model

FPocket 0.132 · Pocket 5

P2Rank 0.886 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 111 / 4744 genomes with a hit

Normalized 0.023

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

7 GO

Gene Ontology (GO)

GO:0008641 Catalysis of the activation of small proteins, such as ubiquitin or ubiquitin-like proteins, through the formation of an ATP-dependent high-energy thiolester bond.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0046872 Binding to a metal ion.
GO:0016779 Catalysis of the transfer of a nucleotidyl group from one compound (donor) to another (acceptor).
GO:0008146 Catalysis of the transfer of a sulfate group from 3'-phosphoadenosine 5'-phosphosulfate to the hydroxyl group of an acceptor, producing the sulfated derivative and 3'-phosphoadenosine 5'-phosphate.
GO:0004792 Catalysis of the reaction: thiosulfate + hydrogen cyanide = thiocyanate + sulfite + 2 H+.

Sequence Features

Domain/signature hits from InterPro and related databases.

12 records

Show feature table

Start	End	DB	Term	Name
3	248	FunFam	G3DSA:3.40.50.720:FF:000080	Thiazole biosynthesis adenylyltransferase ThiF
9	241	Pfam	PF00899	ThiF family
9	241	InterPro	IPR000594	THIF-type NAD/FAD binding fold
8	234	CDD	cd00757	ThiF_MoeB_HesA_family
5	224	PANTHER	PTHR10953	UBIQUITIN-ACTIVATING ENZYME E1
5	224	InterPro	IPR045886	ThiF/MoeB/HesA family
1	250	Gene3D	G3DSA:3.40.50.720	-
26	48	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
2	246	SUPERFAMILY	SSF69572	Activating enzymes of the ubiquitin-like proteins
2	246	InterPro	IPR035985	Ubiquitin-activating enzyme
8	209	NCBIfam	TIGR02356	thiazole biosynthesis adenylyltransferase ThiF
8	209	InterPro	IPR012731	Thiazole biosynthesis adenylyltransferase ThiF

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_A0A0H3GQ09	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_31805	ColabFold	—	—	full sequence	—	Loaded

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

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				14.33	0.719
2				3.53	0.13

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				15.29	0.75
2				4.61	0.199

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.

89 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
8E7	5UM6	O94609	217.4 Da LogP 3.65 TPSA 12.0	✓ Ro5	✓ Clean	`CCCCCCCCCCNCCS`
8EA	5UM6	O94609	374.1 Da LogP 6.95 TPSA 12.0	1 viol.	✓ Clean	`CCCCCCCCCCNCCSSCc1ccc(cc1)Cl`
APC	3H9J	Q47506	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)…`
FHJ	6CWY	Q9UBT2	421.5 Da LogP 3.30 TPSA 73.9	✓ Ro5	✓ Clean	`Cc1ccc(cc1)C[C@@H]([C@@]23C=C[C@@H](O2)[C@@H]([…`
JZU	6O82	O94609	345.3 Da LogP -3.18 TPSA 191.5	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
ND7	6OM4	Q47506	346.2 Da LogP -1.90 TPSA 191.9	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
PG0	4II2	O94609	120.1 Da LogP -0.36 TPSA 38.7	✓ Ro5	✓ Clean	`COCCOCCO`
POP	6DC6	P22314	176.0 Da LogP -2.08 TPSA 129.9	✓ Ro5	✓ Clean	`O[P@@](=O)([O-])O[P@@](=O)(O)[O-]`
VMX	6O83	O94609	387.4 Da LogP -2.70 TPSA 191.5	1 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`

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
CHEMBL5747752	P22314	7.26	523.6 Da LogP 1.37 TPSA 169.1	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(C(…`
CHEMBL5759269	P22314	7.26	419.5 Da LogP 0.14 TPSA 152.1	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4ccccc4)…`
CHEMBL5768102	P22314	7.26	470.5 Da LogP 0.69 TPSA 165.0	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cnc5ccc…`
CHEMBL5780833	P22314	7.26	488.4 Da LogP 1.45 TPSA 152.1	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4ccc(Cl)…`
CHEMBL5803994	P22314	7.26	488.4 Da LogP 0.55 TPSA 165.0	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4ccnc(C(…`
CHEMBL5828810	P22314	7.26	519.5 Da LogP 1.75 TPSA 152.1	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4ccc(SC(…`
CHEMBL5832385	P22314	7.26	519.5 Da LogP 1.75 TPSA 152.1	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4ccccc4S…`
CHEMBL5864078	P22314	7.26	420.5 Da LogP -0.47 TPSA 165.0	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4ccccn4)…`
CHEMBL5887314	P22314	7.26	489.6 Da LogP 0.81 TPSA 161.3	✓ Ro5	✓ Clean	`CC1(C)COc2c(-c3cc4nccc(N[C@@H]5C[C@H](COS(N)(=O…`
CHEMBL5918592	P22314	7.26	488.4 Da LogP 0.55 TPSA 165.0	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(C(…`
CHEMBL5940945	P22314	7.26	509.6 Da LogP 1.73 TPSA 152.1	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(Cc…`
CHEMBL5954380	P22314	7.26	493.5 Da LogP 1.22 TPSA 152.1	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4ccc(C(F…`
CHEMBL5958476	P22314	7.26	511.6 Da LogP 1.93 TPSA 161.3	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4ccccc4O…`
CHEMBL5971124	P22314	7.26	458.5 Da LogP 0.62 TPSA 167.9	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4ccc5[nH…`
CHEMBL5997651	P22314	7.26	510.0 Da LogP 2.01 TPSA 152.1	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc5ccc(…`
CHEMBL6003529	P22314	7.26	511.6 Da LogP 1.93 TPSA 161.3	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(Oc…`
CHEMBL6053122	P22314	7.26	538.4 Da LogP 2.60 TPSA 152.1	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4c(Cl)cc…`
CHEMBL6065415	P22314	7.26	503.6 Da LogP 1.92 TPSA 152.1	1 viol.	✓ Clean	`CCc1ccc2sc(-c3cc4nccc(N[C@@H]5C[C@H](COS(N)(=O)…`
CHEMBL5177755	P22314	7.18	572.6 Da LogP 1.41 TPSA 187.7	2 viol.	✓ Clean	`COC(=O)N1CCC2(CC1)C[C@H](Nc1ncnc3c1nnn3[C@@H]1C…`
CHEMBL5175806	P22314	6.35	506.5 Da LogP -0.64 TPSA 187.8	1 viol.	✓ Clean	`CCOc1cccc(F)c1C#Cc1cn([C@@H]2O[C@H](CNS(N)(=O)=…`
CHEMBL5743820	P22314	6.26	453.9 Da LogP 0.79 TPSA 152.1	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(Cl)nc3cc(-c4ccc…`
CHEMBL5762899	P22314	6.26	483.9 Da LogP 0.80 TPSA 161.3	✓ Ro5	✓ Clean	`COc1ccc(-c2cc3nc(Cl)cc(N[C@@H]4C[C@H](COS(N)(=O…`
CHEMBL5769060	P22314	6.26	554.0 Da LogP 2.40 TPSA 152.1	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2c(Cl)cnc3cc(-c4ccc…`
CHEMBL5793677	P22314	6.26	433.5 Da LogP 0.45 TPSA 152.1	✓ Ro5	✓ Clean	`Cc1cc(N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H…`
CHEMBL5799754	P22314	6.26	504.0 Da LogP 1.95 TPSA 152.1	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(Cl)nc3cc(-c4ccc…`
CHEMBL5866556	P22314	6.26	532.8 Da LogP 1.55 TPSA 152.1	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(Cl)nc3cc(-c4ccc…`
CHEMBL5929395	P22314	6.26	433.5 Da LogP 0.45 TPSA 152.1	✓ Ro5	✓ Clean	`Cc1cnc2cc(-c3ccccc3)nn2c1N[C@@H]1C[C@H](COS(N)(…`
CHEMBL5960054	P22314	6.26	588.4 Da LogP 3.06 TPSA 152.1	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2c(Cl)cnc3c(Cl)c(-c…`
CHEMBL6054356	P22314	6.26	454.9 Da LogP 0.19 TPSA 165.0	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(Cl)nc3cc(-c4ccc…`
CHEMBL2017005	A0AVT1	6.04	462.5 Da LogP -0.24 TPSA 174.7	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCc5cc…`

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
ZINC1580161	1.000	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	1.000	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	1.000	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1736661	1.000	217.4 Da LogP 3.65 TPSA 12.0	✓ Ro5	✓ Clean	`CCCCCCCCCCNCCS`
ZINC34317654	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4096224	1.000	346.2 Da LogP -1.90 TPSA 191.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](N)(=O)O)[C@@…`
ZINC44076059	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5997860	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC84635086	1.000	462.5 Da LogP -0.24 TPSA 174.7	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCc5cc…`
ZINC105372833	0.860	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	0.860	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@H](O…`
ZINC13518964	0.860	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1532515	0.860	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	0.860	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC17107643	0.860	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
ZINC1842158	0.860	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC204538551	0.860	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
ZINC2046931	0.860	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC2126310	0.860	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3201891	0.860	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3201893	0.860	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3830180	0.860	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3860156	0.860	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3977897	0.860	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	0.860	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	0.860	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
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(=…`
ZINC5615251	0.778	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	0.778	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	0.778	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	0.778	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…`
ZINC4228246	0.768	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OS(=O…`

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.