Protein profile

KP13_03610

Bifunctional protein UshA

Genome: KpKP13

Gene: ushA AHE45953.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GP59

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Amino acids 550

Annotations 8

Features 40

PDB binders 15

Druggability 0.968

Overview

Basic information about this protein and its source genome.

Accession: KP13_03610
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: ushA AHE45953.1
Status: annotated
Amino acids: 550
Structure source: AlphaFold + ColabFold

GO:0009166 The chemical reactions and pathways resulting in the breakdown of nucleotides, any nucleoside that is esterified with (ortho)phosphate or an oligophosphate at any hydroxyl group on the glycose moiety; may be mono-, di- or triphosphate; this definition includes cyclic-nucleotides (nucleoside cyclic phosphates). GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc. GO:0046872 Binding to a metal ion. GO:0016788 Catalysis of the hydrolysis of any ester bond. GO:0000166 Binding to a nucleotide, any compound consisting of a nucleoside that is esterified with (ortho)phosphate or an oligophosphate at any hydroxyl group on the ribose or deoxyribose. GO:0030288 The region between the inner (cytoplasmic or plasma) membrane and outer membrane of organisms with two membranes such as Gram negative bacteria. These periplasmic spaces are relatively thick and contain a thin peptidoglycan layer (PGL), also referred to as a thin cell wall.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 30.337
Human E-value: 1.75e-13
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Periplasmic
ColabFold pLDDT: 94.58

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 0.968

Structure A0A0H3GP59

Pocket Pocket 1

P2Rank 0.957

Structure A0A0H3GP59

Pocket Pocket 1

ColabFold model

FPocket 0.925 · Pocket 2

P2Rank 0.933 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 127 / 4744 genomes with a hit

Normalized 0.027

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

8 GO

Gene Ontology (GO)

GO:0009166 The chemical reactions and pathways resulting in the breakdown of nucleotides, any nucleoside that is esterified with (ortho)phosphate or an oligophosphate at any hydroxyl group on the glycose moiety; may be mono-, di- or triphosphate; this definition includes cyclic-nucleotides (nucleoside cyclic phosphates).
GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc.
GO:0046872 Binding to a metal ion.
GO:0016788 Catalysis of the hydrolysis of any ester bond.
GO:0000166 Binding to a nucleotide, any compound consisting of a nucleoside that is esterified with (ortho)phosphate or an oligophosphate at any hydroxyl group on the ribose or deoxyribose.
GO:0030288 The region between the inner (cytoplasmic or plasma) membrane and outer membrane of organisms with two membranes such as Gram negative bacteria. These periplasmic spaces are relatively thick and contain a thin peptidoglycan layer (PGL), also referred to as a thin cell wall.
GO:0008253 Catalysis of the reaction: a 5'-ribonucleotide + H2O = a ribonucleoside + phosphate.
GO:0008768 Catalysis of the reaction: UDP-sugar + H2O = UMP + sugar 1-phosphate.

Sequence Features

Domain/signature hits from InterPro and related databases.

40 records

Show feature table

Start	End	DB	Term	Name
1	25	SignalP_GRAM_NEGATIVE	SignalP-noTM	SignalP-noTM
24	550	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
364	508	Pfam	PF02872	5'-nucleotidase, C-terminal domain
364	508	InterPro	IPR008334	5'-Nucleotidase, C-terminal
34	46	ProSitePatterns	PS00785	5'-nucleotidase signature 1.
34	46	InterPro	IPR006146	5'-Nucleotidase, conserved site
238	261	PRINTS	PR01607	Apyrase family signature
238	261	InterPro	IPR006179	5'-Nucleotidase/apyrase
417	440	PRINTS	PR01607	Apyrase family signature
417	440	InterPro	IPR006179	5'-Nucleotidase/apyrase
207	224	PRINTS	PR01607	Apyrase family signature
207	224	InterPro	IPR006179	5'-Nucleotidase/apyrase
283	303	PRINTS	PR01607	Apyrase family signature
283	303	InterPro	IPR006179	5'-Nucleotidase/apyrase
484	503	PRINTS	PR01607	Apyrase family signature
484	503	InterPro	IPR006179	5'-Nucleotidase/apyrase
32	50	PRINTS	PR01607	Apyrase family signature
32	50	InterPro	IPR006179	5'-Nucleotidase/apyrase
1	23	Phobius	SIGNAL_PEPTIDE	Signal peptide region
363	549	FunFam	G3DSA:3.90.780.10:FF:000003	Protein UshA
1	6	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
1	25	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
26	362	Gene3D	G3DSA:3.60.21.10	-
26	362	InterPro	IPR029052	Metallo-dependent phosphatase-like
7	18	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
23	539	PANTHER	PTHR11575	5'-NUCLEOTIDASE-RELATED
23	539	InterPro	IPR006179	5'-Nucleotidase/apyrase
363	543	SUPERFAMILY	SSF55816	5'-nucleotidase (syn. UDP-sugar hydrolase), C-terminal domain
363	543	InterPro	IPR036907	5'-Nucleotidase, C-terminal domain superfamily
109	120	ProSitePatterns	PS00786	5'-nucleotidase signature 2.
109	120	InterPro	IPR006146	5'-Nucleotidase, conserved site
34	320	CDD	cd07405	MPP_UshA_N
19	23	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
363	549	Gene3D	G3DSA:3.90.780.10	-
363	549	InterPro	IPR036907	5'-Nucleotidase, C-terminal domain superfamily
26	362	FunFam	G3DSA:3.60.21.10:FF:000025	Protein UshA
27	360	SUPERFAMILY	SSF56300	Metallo-dependent phosphatases
27	360	InterPro	IPR029052	Metallo-dependent phosphatase-like
35	254	Pfam	PF00149	Calcineurin-like phosphoesterase
35	254	InterPro	IPR004843	Calcineurin-like phosphoesterase domain, ApaH type

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_A0A0H3GP59	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_03610	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				0.968

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	30.01	0.933
2	15.56	0.756
3	3.73	0.142

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				0.925

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	23.85	0.893
2	13.89	0.703
3	3.79	0.146
4	2.85	0.09
5	1.86	0.036

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.

165 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
0XE	4H2B	P21589	446.4 Da LogP 0.14 TPSA 187.1	1 viol.	Alert	`c1ccc(cc1)C2=CC(=O)c3c(cc(c(c3O)O)O[C@H]4[C@@H]…`
0YQ	4H1Y	P21589	473.4 Da LogP -5.14 TPSA 240.6	2 viol.	✓ Clean	`C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)C…`
A12	4H2I	P21589	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
ADN	4H2F	P21589	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
MTN	4WWL	P07024	264.4 Da LogP 1.82 TPSA 57.3	✓ Ro5	✓ Clean	`CC1(C=C(C(N1[O])(C)C)CSS(=O)(=O)C)C`
NYW	6TVX	P21589	440.2 Da LogP -2.05 TPSA 249.4	2 viol.	✓ Clean	`c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP…`
NYZ	6TW0	P21589	441.2 Da LogP -2.34 TPSA 243.3	2 viol.	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(C…`
O02	6TWA	P21589	455.3 Da LogP -2.35 TPSA 261.4	2 viol.	✓ Clean	`c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP…`
O05	6TWF	P21589	510.4 Da LogP -3.25 TPSA 243.2	3 viol.	✓ Clean	`c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP…`
O1T	6XUQ	P21589	580.8 Da LogP 2.35 TPSA 196.5	2 viol.	✓ Clean	`C[C@@H](c1ccc(cc1)F)Nc2cc(nc3c2cnn3[C@H]4[C@@H]…`
OO2	6YE1	P21589	463.8 Da LogP 0.61 TPSA 172.1	✓ Ro5	✓ Clean	`c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COC…`
OO5	6YE2	P21589	463.8 Da LogP 0.61 TPSA 172.1	✓ Ro5	✓ Clean	`c1c2c(nc(nc2n(n1)[C@H]3[C@@H]([C@@H]([C@H](O3)C…`
QCQ	6Z9B	P21589	551.8 Da LogP 2.03 TPSA 189.1	1 viol.	✓ Clean	`c1ccc(cc1)CNc2c3c(nc(n2)Cl)n(cn3)[C@H]4[C@H]([C…`
THM	2Z1A	Q5SIP1	242.2 Da LogP -1.51 TPSA 104.6	✓ Ro5	✓ Clean	`CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O`
WO4	2USH	P07024	247.8 Da LogP -2.62 TPSA 80.3	✓ Ro5	✓ Clean	`[O-][W](=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
CHEMBL5431118	P21589	10.89	537.9 Da LogP 0.95 TPSA 163.3	1 viol.	✓ Clean	`O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(N4CC5(CCc6ccc…`
CHEMBL4749428	P21589	10.57	527.8 Da LogP 0.79 TPSA 209.4	3 viol.	✓ Clean	`O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ncc3c(NC4CC…`
CHEMBL4776758	P21589	10.55	580.8 Da LogP 2.35 TPSA 196.5	2 viol.	✓ Clean	`C[C@H](Nc1nc(Cl)nc2c1ccn2[C@@H]1O[C@H](COP(=O)(…`
CHEMBL4740465	P21589	10.51	581.8 Da LogP 1.75 TPSA 209.4	3 viol.	✓ Clean	`C[C@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(…`
CHEMBL4746184	P21589	10.51	580.8 Da LogP 2.35 TPSA 196.5	2 viol.	✓ Clean	`C[C@H](Nc1nc(Cl)nc2c1ccn2[C@@H]1O[C@H](COP(=O)(…`
CHEMBL4797225	P21589	10.49	580.8 Da LogP 2.35 TPSA 196.5	2 viol.	✓ Clean	`C[C@H](Nc1nc(Cl)nc2c1ccn2[C@@H]1O[C@H](COP(=O)(…`
CHEMBL4790144	P21589	10.28	549.8 Da LogP 1.05 TPSA 209.4	3 viol.	✓ Clean	`O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ncc3c(NCc4c…`
CHEMBL4745002	P21589	10.24	563.8 Da LogP 1.61 TPSA 209.4	3 viol.	✓ Clean	`C[C@@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)…`
CHEMBL4784155	P21589	10.15	581.8 Da LogP 1.75 TPSA 209.4	3 viol.	✓ Clean	`C[C@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(…`
CHEMBL5984330	P21589	10.13	574.3 Da LogP 1.15 TPSA 172.5	2 viol.	✓ Clean	`O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(N4CC5(C4)OCc4…`
CHEMBL4777161	P21589	10.02	581.8 Da LogP 1.75 TPSA 209.4	3 viol.	✓ Clean	`C[C@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(…`
CHEMBL5929751	P21589	9.96	503.9 Da LogP 1.02 TPSA 163.3	1 viol.	✓ Clean	`O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(N4CC5(CCCCC5)…`
CHEMBL4753354	P21589	9.92	541.8 Da LogP 0.81 TPSA 200.6	2 viol.	✓ Clean	`CN(c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(…`
CHEMBL5786397	P21589	9.89	567.9 Da LogP 0.96 TPSA 172.5	2 viol.	✓ Clean	`COc1ccc2c(c1)CCC21CN(c2nc(Cl)nc3c2cnn3[C@@H]2O[…`
CHEMBL4758486	P21589	9.82	543.8 Da LogP 1.79 TPSA 180.4	1 viol.	✓ Clean	`CN(c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(…`
CHEMBL4763896	P21589	9.82	529.8 Da LogP 1.77 TPSA 189.2	1 viol.	✓ Clean	`O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ncc3c(NC4CC…`
CHEMBL4743437	Q61503	9.80	563.8 Da LogP 1.61 TPSA 209.4	3 viol.	✓ Clean	`C[C@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(…`
CHEMBL4744502	P21589	9.70	527.8 Da LogP 0.79 TPSA 209.4	3 viol.	✓ Clean	`O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CC…`
CHEMBL5867535	P21589	9.60	555.9 Da LogP 1.09 TPSA 163.3	1 viol.	✓ Clean	`O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(N4CC5(CCc6ccc…`
CHEMBL4780231	P21589	9.52	563.8 Da LogP 1.61 TPSA 209.4	3 viol.	✓ Clean	`C[C@H](Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(…`
CHEMBL4788910	P21589	9.52	549.8 Da LogP 1.05 TPSA 209.4	3 viol.	✓ Clean	`O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4c…`
CHEMBL5956909	P21589	9.52	542.0 Da LogP 2.17 TPSA 151.8	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL6017169	P21589	9.52	516.0 Da LogP 1.27 TPSA 143.1	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL5624492	P21589	9.50	583.8 Da LogP 1.10 TPSA 209.8	2 viol.	✓ Clean	`CN(Cc1ccccc1F)c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO…`
KYW	P21589	9.50	563.8 Da LogP 1.07 TPSA 200.6	2 viol.	✓ Clean	`CN(Cc1ccccc1)c2c3c(nc(n2)Cl)n(cn3)[C@H]4[C@@H](…`
CHEMBL4748647	P21589	9.40	529.8 Da LogP 1.77 TPSA 189.2	1 viol.	✓ Clean	`O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CC…`
CHEMBL4791237	P21589	9.40	551.8 Da LogP 0.94 TPSA 218.6	3 viol.	✓ Clean	`O=P(O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4c…`
CHEMBL5818615	P21589	9.40	542.0 Da LogP 1.80 TPSA 143.1	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL5081267	P21589	9.36	849.6 Da LogP 2.48 TPSA 208.7	2 viol.	✓ Clean	`CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP…`
CHEMBL5083600	P21589	9.36	802.6 Da LogP 2.63 TPSA 208.7	2 viol.	✓ Clean	`CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP…`
CHEMBL5403339	P21589	9.30	557.9 Da LogP 0.63 TPSA 203.1	2 viol.	✓ Clean	`Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2ccccc2)(…`
CHEMBL5811144	P21589	9.30	602.0 Da LogP 0.23 TPSA 200.6	2 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O…`
CHEMBL5074970	P21589	9.29	849.8 Da LogP 4.53 TPSA 208.7	2 viol.	✓ Clean	`CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP…`
CHEMBL4743237	P21589	9.28	537.9 Da LogP -0.02 TPSA 201.5	3 viol.	✓ Clean	`COCC(CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl…`
CHEMBL4757563	P21589	9.28	589.9 Da LogP 1.56 TPSA 200.6	2 viol.	✓ Clean	`CN(c1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(…`
CHEMBL4748576	P21589	9.22	539.4 Da LogP 1.26 TPSA 198.4	2 viol.	✓ Clean	`COCc1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](COP(=O)(O)…`
CHEMBL5415675	P21589	9.22	573.9 Da LogP -0.55 TPSA 200.6	2 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O…`
CHEMBL5902623	P21589	9.22	542.0 Da LogP 1.66 TPSA 143.1	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL5904355	P21589	9.22	598.4 Da LogP 3.08 TPSA 151.8	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL6011116	P21589	9.22	579.0 Da LogP 1.94 TPSA 177.1	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O…`
CHEMBL5078828	P21589	9.20	809.8 Da LogP 0.56 TPSA 263.9	3 viol.	✓ Clean	`CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP…`
CHEMBL4471306	Q61503	9.18	580.8 Da LogP 2.35 TPSA 196.5	2 viol.	✓ Clean	`C[C@H](Nc1cc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(…`
CHEMBL5080841	P21589	9.17	758.2 Da LogP 2.53 TPSA 208.7	2 viol.	✓ Clean	`CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP…`
CHEMBL4746820	P21589	9.15	501.8 Da LogP 0.26 TPSA 209.4	3 viol.	✓ Clean	`CC(C)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)…`
CHEMBL4750588	P21589	9.15	563.8 Da LogP 1.61 TPSA 209.4	3 viol.	✓ Clean	`C[C@@H](Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)…`
CHEMBL5563097	P21589	9.13	546.4 Da LogP 1.70 TPSA 196.5	2 viol.	✓ Clean	`C[C@H](Nc1ccnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP…`
CHEMBL4761534	P21589	9.10	531.8 Da LogP 0.61 TPSA 198.4	2 viol.	✓ Clean	`O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N[C@H…`
CHEMBL5417110	P21589	9.10	572.0 Da LogP 1.09 TPSA 189.2	2 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O…`
CHEMBL5874964	P21589	9.10	582.0 Da LogP 2.57 TPSA 151.8	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL5932150	P21589	9.10	528.0 Da LogP 1.64 TPSA 151.8	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL6032196	P21589	9.10	582.0 Da LogP 2.57 TPSA 151.8	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL5086866	P21589	9.07	781.8 Da LogP 1.66 TPSA 235.0	2 viol.	✓ Clean	`CCN(CC)CC.CCN(CC)CC.COC(=O)c1ccc(CO/N=c2/ccn([C…`
CHEMBL4741516	P21589	9.05	515.8 Da LogP 1.01 TPSA 180.4	1 viol.	✓ Clean	`O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N4CCC…`
CHEMBL5076916	P21589	9.05	737.8 Da LogP 2.18 TPSA 208.8	2 viol.	✓ Clean	`CCN(CC)CC.CCN(CC)CC.Cc1ccc(CO/N=c2/ccn([C@@H]3O…`
CHEMBL5915270	P21589	9.05	614.0 Da LogP 3.04 TPSA 152.3	2 viol.	✓ Clean	`O=P(O)(COC[C@H]1O[C@@H](n2ncc3c(N4CC5(CCc6ccccc…`
CHEMBL5953037	P21589	9.05	528.0 Da LogP 1.41 TPSA 143.1	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL4751244	P21589	9.02	507.9 Da LogP 0.62 TPSA 181.3	2 viol.	✓ Clean	`COCC(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc3…`
CHEMBL4788790	P21589	9.00	537.9 Da LogP -0.02 TPSA 201.5	3 viol.	✓ Clean	`COC[C@@](CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)n…`
CHEMBL5398515	P21589	9.00	531.9 Da LogP 0.24 TPSA 203.1	2 viol.	✓ Clean	`CC#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)…`
CHEMBL5409033	P21589	9.00	622.0 Da LogP 2.44 TPSA 189.2	2 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O…`
CHEMBL5419527	P21589	9.00	608.0 Da LogP 1.88 TPSA 189.2	2 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O…`
CHEMBL5435185	P21589	9.00	545.9 Da LogP 0.70 TPSA 189.2	2 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O…`
CHEMBL5744820	P21589	9.00	544.0 Da LogP 0.39 TPSA 163.3	2 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL5749222	P21589	9.00	564.0 Da LogP 2.43 TPSA 151.8	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL5807648	P21589	9.00	587.0 Da LogP 0.45 TPSA 206.4	2 viol.	Alert	`C#C[C@@]1(O)[C@@H](COC(Cc2ccc(N3CCCC3)cc2)(C(=O…`
CHEMBL5830846	P21589	9.00	578.0 Da LogP 2.99 TPSA 151.8	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL5841536	P21589	9.00	513.9 Da LogP 1.39 TPSA 151.8	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL5862626	P21589	9.00	586.0 Da LogP 1.48 TPSA 189.2	2 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O…`
CHEMBL5901745	P21589	9.00	558.0 Da LogP 0.63 TPSA 163.3	2 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL5913187	P21589	9.00	588.0 Da LogP -0.30 TPSA 200.6	2 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O…`
CHEMBL5954987	P21589	9.00	558.0 Da LogP 0.63 TPSA 163.3	2 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL5959508	P21589	9.00	598.4 Da LogP 3.08 TPSA 151.8	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL6040545	P21589	9.00	578.0 Da LogP 2.47 TPSA 151.8	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL6040621	P21589	9.00	501.9 Da LogP 1.25 TPSA 151.8	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL5084248	P21589	8.97	791.7 Da LogP 2.89 TPSA 208.7	2 viol.	✓ Clean	`CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP…`
CHEMBL4755101	P21589	8.96	563.8 Da LogP 1.93 TPSA 180.4	1 viol.	✓ Clean	`O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N4Cc5…`
CHEMBL5404795	P21589	8.96	545.9 Da LogP 0.34 TPSA 180.4	2 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O…`
CHEMBL6025425	P21589	8.96	501.9 Da LogP 0.88 TPSA 143.1	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL5081442	P21589	8.94	741.7 Da LogP 2.01 TPSA 208.7	2 viol.	✓ Clean	`CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP…`
CHEMBL5845965	P21589	8.92	513.9 Da LogP 1.02 TPSA 143.1	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL5081604	P21589	8.90	791.7 Da LogP 2.89 TPSA 208.7	2 viol.	✓ Clean	`CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP…`
CHEMBL4759136	P21589	8.89	586.2 Da LogP 2.68 TPSA 189.2	1 viol.	✓ Clean	`O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4c…`
CHEMBL4782655	P21589	8.89	590.9 Da LogP 0.95 TPSA 213.5	2 viol.	✓ Clean	`CN(c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)CP(…`
CHEMBL4784951	P21589	8.89	507.9 Da LogP 0.36 TPSA 192.3	3 viol.	✓ Clean	`CC(CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)n…`
CHEMBL4793370	P21589	8.89	552.8 Da LogP 1.99 TPSA 186.3	1 viol.	✓ Clean	`O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(OCc4c…`
CHEMBL4796737	P21589	8.89	529.4 Da LogP 0.70 TPSA 209.4	3 viol.	✓ Clean	`Cc1nc(NCc2ccccc2)c2ncn([C@@H]3O[C@H](COP(=O)(O)…`
CHEMBL4753731	P21589	8.85	565.4 Da LogP 1.56 TPSA 209.4	3 viol.	✓ Clean	`O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CC…`
CHEMBL4763785	P21589	8.82	607.5 Da LogP 2.96 TPSA 189.2	1 viol.	✓ Clean	`O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4c…`
CHEMBL5915147	P21589	8.82	573.1 Da LogP 1.57 TPSA 155.1	2 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL4748342	P21589	8.80	565.8 Da LogP 2.59 TPSA 189.1	1 viol.	✓ Clean	`C[C@@H](Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)…`
CHEMBL5079813	P21589	8.80	758.2 Da LogP 2.53 TPSA 208.7	2 viol.	✓ Clean	`CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP…`
CHEMBL5094601	P21589	8.79	758.2 Da LogP 2.53 TPSA 208.7	2 viol.	✓ Clean	`CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP…`
CHEMBL4776829	P21589	8.77	499.7 Da LogP 0.01 TPSA 209.4	2 viol.	✓ Clean	`O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CC…`
CHEMBL5423764	P21589	8.77	560.0 Da LogP 1.09 TPSA 189.2	2 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O…`
CHEMBL6029916	P21589	8.77	516.0 Da LogP 1.64 TPSA 151.8	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL5076275	P21589	8.75	766.8 Da LogP 0.97 TPSA 251.8	3 viol.	✓ Clean	`CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP…`
CHEMBL5089752	P21589	8.75	837.9 Da LogP 1.34 TPSA 263.9	3 viol.	✓ Clean	`CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP…`
CHEMBL5404674	P21589	8.70	561.9 Da LogP -0.33 TPSA 209.4	3 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O…`
CHEMBL6028872	P21589	8.70	544.0 Da LogP 0.39 TPSA 163.3	2 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL6054267	P21589	8.70	517.9 Da LogP 0.22 TPSA 172.1	2 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`

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
ZINC13424717	1.000	446.4 Da LogP 0.14 TPSA 187.1	1 viol.	Alert	`O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3…`
ZINC1531663	1.000	446.4 Da LogP 0.14 TPSA 187.1	1 viol.	Alert	`O=C(O)[C@@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3…`
ZINC1857524400	1.000	446.4 Da LogP 0.14 TPSA 187.1	1 viol.	Alert	`O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3…`
ZINC1857791659	1.000	463.8 Da LogP 0.61 TPSA 172.1	✓ Ro5	✓ Clean	`O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(C…`
ZINC199027146	1.000	446.4 Da LogP 0.14 TPSA 187.1	1 viol.	Alert	`O=C(O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c…`
ZINC2047403	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O`
ZINC2047673	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O`
ZINC2049252024	1.000	446.4 Da LogP 0.14 TPSA 187.1	1 viol.	Alert	`O=C(O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c…`
ZINC2169830	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC2382332401	1.000	463.8 Da LogP 0.61 TPSA 172.1	✓ Ro5	✓ Clean	`O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(C…`
ZINC2382332402	1.000	463.8 Da LogP 0.61 TPSA 172.1	✓ Ro5	✓ Clean	`O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(C…`
ZINC29548527	1.000	446.4 Da LogP 0.14 TPSA 187.1	1 viol.	Alert	`O=C(O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c…`
ZINC29548531	1.000	446.4 Da LogP 0.14 TPSA 187.1	1 viol.	Alert	`O=C(O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c…`
ZINC3201876	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O`
ZINC3201878	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC34114798	1.000	446.4 Da LogP 0.14 TPSA 187.1	1 viol.	Alert	`O=C(O)[C@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c…`
ZINC3830178	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O`
ZINC3830179	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O`
ZINC3943903	1.000	446.4 Da LogP 0.14 TPSA 187.1	1 viol.	Alert	`O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3…`
ZINC3978047	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O`
ZINC3978048	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@H]1O`
ZINC3978049	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O`
ZINC4048240	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC43465415	1.000	446.4 Da LogP 0.14 TPSA 187.1	1 viol.	Alert	`O=C(O)[C@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c…`
ZINC4349038	1.000	446.4 Da LogP 0.14 TPSA 187.1	1 viol.	Alert	`O=C(O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c…`
ZINC4349042	1.000	446.4 Da LogP 0.14 TPSA 187.1	1 viol.	Alert	`O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3…`
ZINC521840097	1.000	446.4 Da LogP 0.14 TPSA 187.1	1 viol.	Alert	`O=C(O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c…`
ZINC8580514	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O`
ZINC895113	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O`
ZINC896706	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O`
ZINC970363	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O`
ZINC4188096	0.974	297.3 Da LogP -2.62 TPSA 159.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](…`
ZINC4188103	0.974	297.3 Da LogP -2.62 TPSA 159.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC4188112	0.974	297.3 Da LogP -2.62 TPSA 159.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](…`
ZINC4188116	0.974	297.3 Da LogP -2.62 TPSA 159.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC143431394	0.868	462.4 Da LogP -0.15 TPSA 207.3	2 viol.	Alert	`O=C(O)[C@@H]1O[C@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O…`
ZINC1903846771	0.868	462.4 Da LogP -0.15 TPSA 207.3	2 viol.	Alert	`O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O…`
ZINC21992916	0.868	462.4 Da LogP -0.15 TPSA 207.3	2 viol.	Alert	`O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O…`
ZINC238735745	0.868	462.4 Da LogP -0.15 TPSA 207.3	2 viol.	Alert	`O=C(O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=…`
ZINC33949416	0.868	462.4 Da LogP -0.15 TPSA 207.3	2 viol.	Alert	`O=C(O)[C@@H]1O[C@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O…`
ZINC33949417	0.868	462.4 Da LogP -0.15 TPSA 207.3	2 viol.	Alert	`O=C(O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=…`
ZINC33949418	0.868	462.4 Da LogP -0.15 TPSA 207.3	2 viol.	Alert	`O=C(O)[C@@H]1O[C@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O…`
ZINC33949419	0.868	462.4 Da LogP -0.15 TPSA 207.3	2 viol.	Alert	`O=C(O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=…`
ZINC95909859	0.868	462.4 Da LogP -0.15 TPSA 207.3	2 viol.	Alert	`O=C(O)[C@H]1O[C@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)…`
ZINC39294072	0.837	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	0.837	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	0.837	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	0.837	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	0.837	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC71250611	0.837	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.