Protein profile

KP13_04289

Sulfur carrier protein moaD adenylyltransferase

Genome: KpKP13

Gene: AHE45522.1 moeB Structure source: AlphaFold + ColabFold UniProt A0A0H3GQM7

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Amino acids 251

Annotations 8

Features 12

PDB binders 7

Druggability 0.13

Overview

Basic information about this protein and its source genome.

Accession: KP13_04289
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE45522.1 moeB
Status: annotated
Amino acids: 251
Structure source: AlphaFold + ColabFold

2.7.7.80

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:0006777 The chemical reactions and pathways resulting in the formation of the Mo-molybdopterin cofactor, essential for the catalytic activity of some enzymes. The cofactor consists of a mononuclear molybdenum (Mo) ion coordinated by one or two molybdopterin ligands. 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:0061605 Catalysis of the reaction: ATP [molybdopterin-synthase sulfur-carrier protein]-Gly-Gly = diphosphate [molybdopterin-synthase sulfur-carrier protein]-Gly-Gly-AMP. 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 (%): 47.917
Human E-value: 2.09e-07
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 62.447
DEG E-value: 8.91e-107
Localization: Cytoplasmic
ColabFold pLDDT: 95.38

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 0.13

Structure A0A0H3GQM7

Pocket Pocket 3

P2Rank 0.899

Structure A0A0H3GQM7

Pocket Pocket 1

ColabFold model

FPocket 0.939 · Pocket 1

P2Rank 0.903 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 154 / 4744 genomes with a hit

Normalized 0.032

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 7 GO

Enzyme Commission (EC)

2.7.7.80

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:0006777 The chemical reactions and pathways resulting in the formation of the Mo-molybdopterin cofactor, essential for the catalytic activity of some enzymes. The cofactor consists of a mononuclear molybdenum (Mo) ion coordinated by one or two molybdopterin ligands.
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:0061605 Catalysis of the reaction: ATP [molybdopterin-synthase sulfur-carrier protein]-Gly-Gly = diphosphate [molybdopterin-synthase sulfur-carrier protein]-Gly-Gly-AMP.
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
13	247	Pfam	PF00899	ThiF family
13	247	InterPro	IPR000594	THIF-type NAD/FAD binding fold
35	57	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
8	226	PANTHER	PTHR10953	UBIQUITIN-ACTIVATING ENZYME E1
8	226	InterPro	IPR045886	ThiF/MoeB/HesA family
2	250	Gene3D	G3DSA:3.40.50.720	-
12	239	CDD	cd00757	ThiF_MoeB_HesA_family
6	251	FunFam	G3DSA:3.40.50.720:FF:000033	Adenylyltransferase and sulfurtransferase MOCS3
9	248	NCBIfam	TIGR02355	molybdopterin-synthase adenylyltransferase MoeB
9	248	InterPro	IPR012730	Molybdopterin synthase sulfurylase MoeB
4	249	SUPERFAMILY	SSF69572	Activating enzymes of the ubiquitin-like proteins
4	249	InterPro	IPR035985	Ubiquitin-activating enzyme

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_A0A0H3GQM7	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_04289	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	Score	Probability
1	17.67	0.806
2	7.67	0.406
3	1.55	0.023

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				0.939

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	17.89	0.81
2	5.69	0.275
3	2.31	0.059

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.

86 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
61T	5L6J	P22515	519.5 Da LogP 1.75 TPSA 152.1	1 viol.	✓ Clean	`c1cc(cc(c1)SC(F)(F)F)c2cc3nccc(n3n2)N[C@@H]4C[C…`
6O2	5L6H	P22515	446.4 Da LogP -0.61 TPSA 174.7	1 viol.	✓ Clean	`C#Cc1cccc(c1)Nc2c3c(ncn2)n(cn3)C4C(C(C(O4)COS(=…`
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)…`
B39	5L6I	P22515	443.5 Da LogP 2.06 TPSA 132.4	✓ Ro5	✓ Clean	`c1ccc2c(c1)CC[C@@H]2Nc3c4ccn(c4ncn3)[C@@H]5C[C@…`
FHJ	6CWY	Q9UBE0	421.5 Da LogP 3.30 TPSA 73.9	✓ Ro5	✓ Clean	`Cc1ccc(cc1)C[C@@H]([C@@]23C=C[C@@H](O2)[C@@H]([…`
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)…`
POP	6OM4	Q47506	176.0 Da LogP -2.08 TPSA 129.9	✓ Ro5	✓ Clean	`O[P@@](=O)([O-])O[P@@](=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
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…`

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
ZINC169303181	1.000	443.5 Da LogP 2.06 TPSA 132.4	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@@H]1C[C@H](n2ccc3c(N[C@H]4CCc5cc…`
ZINC195500401	1.000	443.5 Da LogP 2.06 TPSA 132.4	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@@H]1C[C@H](n2ccc3c(N[C@@H]4CCc5c…`
ZINC255988279	1.000	443.5 Da LogP 2.06 TPSA 132.4	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@@H]1C[C@H](n2ccc3c(N[C@@H]4CCc5c…`
ZINC58660702	1.000	443.5 Da LogP 2.06 TPSA 132.4	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5c…`
ZINC72190143	1.000	443.5 Da LogP 2.06 TPSA 132.4	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@@H]4CCc5…`
ZINC95616587	1.000	443.5 Da LogP 2.06 TPSA 132.4	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@@H]1C[C@H](n2ccc3c(N[C@H]4CCc5cc…`
ZINC95079892	0.742	364.4 Da LogP 2.84 TPSA 83.2	✓ Ro5	✓ Clean	`OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncn…`
ZINC13424932	0.627	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1…`
ZINC13424933	0.627	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O…`
ZINC2036187	0.627	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1OP…`
ZINC3861741	0.627	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O…`
ZINC44960119	0.627	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O…`
ZINC4513863	0.627	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1…`
ZINC4513866	0.627	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC12501218	0.600	491.2 Da LogP -0.60 TPSA 258.9	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@…`
ZINC13540909	0.600	491.2 Da LogP -0.60 TPSA 258.9	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@…`
ZINC12405780	0.597	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H]…`
ZINC12502832	0.597	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H]…`
ZINC79460727	0.597	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](…`
ZINC79460732	0.597	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](…`
ZINC14951284	0.593	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C…`
ZINC1532551	0.593	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@…`
ZINC16969369	0.593	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@…`
ZINC4228242	0.593	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@…`
ZINC4353761	0.593	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C…`
ZINC8614392	0.593	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C…`
ZINC106686432	0.585	428.2 Da LogP -2.03 TPSA 226.5	2 viol.	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP…`
ZINC12958393	0.585	428.2 Da LogP -2.03 TPSA 226.5	2 viol.	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)O…`
ZINC35024781	0.585	428.2 Da LogP -2.03 TPSA 226.5	2 viol.	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)O…`
ZINC35024785	0.585	428.2 Da LogP -2.03 TPSA 226.5	2 viol.	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)O…`
ZINC35024786	0.585	428.2 Da LogP -2.03 TPSA 226.5	2 viol.	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)…`
ZINC4261903	0.585	428.2 Da LogP -2.03 TPSA 226.5	2 viol.	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O…`
ZINC80601236	0.585	428.2 Da LogP -2.03 TPSA 226.5	2 viol.	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O…`
ZINC95921560	0.585	428.2 Da LogP -2.03 TPSA 226.5	2 viol.	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)O…`
ZINC77319466	0.583	364.3 Da LogP -0.78 TPSA 163.0	✓ Ro5	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@H](n2cnc3c(=S)[nH]cnc32)[…`
ZINC13470207	0.582	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](N)[C@H]1O`
ZINC14418140	0.582	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](N)[C@H]1O`
ZINC79682926	0.582	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](N)[C@@H]1O`
ZINC1702626	0.574	281.3 Da LogP -1.59 TPSA 139.5	✓ Ro5	✓ Clean	`C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]…`
ZINC4821676	0.574	281.3 Da LogP -1.59 TPSA 139.5	✓ Ro5	✓ Clean	`C[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H…`
ZINC4821679	0.574	281.3 Da LogP -1.59 TPSA 139.5	✓ Ro5	✓ Clean	`C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]…`
ZINC4821682	0.574	281.3 Da LogP -1.59 TPSA 139.5	✓ Ro5	✓ Clean	`C[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H…`
ZINC1868288	0.571	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1N`
ZINC39294072	0.571	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1N`
ZINC53204366	0.571	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1N`
ZINC57675642	0.571	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N`
ZINC57675644	0.571	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1N`
ZINC57675648	0.571	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1N`
ZINC57675649	0.571	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC71250611	0.571	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1N`

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.