Protein profile

PA2103

molybdopterin biosynthesis protein MoeB

Genome: NC_002516.2

Gene: PA2103 Structure source: AlphaFold UniProt Q9I212

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Amino acids 392

Annotations 9

Features 18

PDB binders 4

Druggability 0.9

Overview

Basic information about this protein and its source genome.

Accession: PA2103
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA2103
Status: annotated
Amino acids: 392
Structure source: AlphaFold

2.7.7.80

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. 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: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 (%): 40.476
Human E-value: 4.64e-76
Gut microbiome off-target: hit
Essential (DEG): Y
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 0.9

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 8 GO

Enzyme Commission (EC)

2.7.7.80

Gene Ontology (GO)

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
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: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+.
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.

Sequence Features

Domain/signature hits from InterPro and related databases.

18 records

Show feature table

Start	End	DB	Term	Name
13	264	Gene3D	G3DSA:3.40.50.720	-
286	390	Gene3D	G3DSA:3.40.250.10	-
286	390	InterPro	IPR036873	Rhodanese-like domain superfamily
302	390	ProSiteProfiles	PS50206	Rhodanese domain profile.
302	390	InterPro	IPR001763	Rhodanese-like domain
16	323	PANTHER	PTHR10953	UBIQUITIN-ACTIVATING ENZYME E1
16	323	InterPro	IPR045886	ThiF/MoeB/HesA family
292	387	SMART	SM00450	rhod_4
292	387	InterPro	IPR001763	Rhodanese-like domain
298	383	Pfam	PF00581	Rhodanese-like domain
298	383	InterPro	IPR001763	Rhodanese-like domain
14	262	FunFam	G3DSA:3.40.50.720:FF:000033	Adenylyltransferase and sulfurtransferase MOCS3
295	382	CDD	cd00158	RHOD
21	255	Pfam	PF00899	ThiF family
21	255	InterPro	IPR000594	THIF-type NAD/FAD binding fold
11	358	SUPERFAMILY	SSF69572	Activating enzymes of the ubiquitin-like proteins
11	358	InterPro	IPR035985	Ubiquitin-activating enzyme
20	248	CDD	cd00757	ThiF_MoeB_HesA_family

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 + 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 PA2103	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
3				0.9
7				0.687
2				0.505

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
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	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
B39	Q8TBC4	8.30	443.5 Da LogP 2.06 TPSA 132.4	✓ Ro5	✓ Clean	`c1ccc2c(c1)CC[C@@H]2Nc3c4ccn(c4ncn3)[C@@H]5C[C@…`
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	Q8TBC4	—	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…`
CHEMBL2017007	Q8TBC4	—	430.5 Da LogP -0.34 TPSA 174.7	1 viol.	✓ Clean	`CCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)…`

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
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@@…`
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…`
ZINC12503850	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)…`
ZINC141161066	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)…`
ZINC141163786	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)…`
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…`
ZINC1582675	0.764	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	0.764	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	0.764	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	0.764	403.3 Da LogP 0.23 TPSA 164.1	1 viol.	✓ Clean	`CCOP(=O)(OCC)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)…`
ZINC135730119	0.761	383.4 Da LogP 0.54 TPSA 125.6	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3c(N[C@@H]4CCc5ccccc54)ncn…`
ZINC36271892	0.761	383.4 Da LogP 0.54 TPSA 125.6	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3c(N[C@@H]4CCc5ccccc54)ncn…`

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.