Protein profile

KP13_00567

Metallo-dependent phosphatase

Genome: KpKP13

Gene: AHE47042.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GLG5

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Amino acids 518

Annotations 8

Features 35

PDB binders 17

Druggability 0.692

Overview

Basic information about this protein and its source genome.

Accession: KP13_00567
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE47042.1
Status: annotated
Amino acids: 518
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 (%): 31.05
Human E-value: 5.56e-17
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Periplasmic
ColabFold pLDDT: 96.5

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 0.692

Structure A0A0H3GLG5

Pocket Pocket 1

P2Rank 0.887

Structure A0A0H3GLG5

Pocket Pocket 1

ColabFold model

FPocket 0.834 · Pocket 1

P2Rank 0.869 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 22 / 4744 genomes with a hit

Normalized 0.005

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.

35 records

Show feature table

Start	End	DB	Term	Name
8	16	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
1	20	SignalP_GRAM_NEGATIVE	SignalP-noTM	SignalP-noTM
1	20	Phobius	SIGNAL_PEPTIDE	Signal peptide region
21	518	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
21	507	PANTHER	PTHR11575	5'-NUCLEOTIDASE-RELATED
21	507	InterPro	IPR006179	5'-Nucleotidase/apyrase
325	514	SUPERFAMILY	SSF55816	5'-nucleotidase (syn. UDP-sugar hydrolase), C-terminal domain
325	514	InterPro	IPR036907	5'-Nucleotidase, C-terminal domain superfamily
102	113	ProSitePatterns	PS00786	5'-nucleotidase signature 2.
102	113	InterPro	IPR006146	5'-Nucleotidase, conserved site
1	7	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
328	518	Gene3D	G3DSA:3.90.780.10	-
328	518	InterPro	IPR036907	5'-Nucleotidase, C-terminal domain superfamily
23	296	CDD	cd00845	MPP_UshA_N_like
18	327	Gene3D	G3DSA:3.60.21.10	-
18	327	InterPro	IPR029052	Metallo-dependent phosphatase-like
331	476	Pfam	PF02872	5'-nucleotidase, C-terminal domain
331	476	InterPro	IPR008334	5'-Nucleotidase, C-terminal
450	469	PRINTS	PR01607	Apyrase family signature
450	469	InterPro	IPR006179	5'-Nucleotidase/apyrase
21	39	PRINTS	PR01607	Apyrase family signature
21	39	InterPro	IPR006179	5'-Nucleotidase/apyrase
380	403	PRINTS	PR01607	Apyrase family signature
380	403	InterPro	IPR006179	5'-Nucleotidase/apyrase
235	258	PRINTS	PR01607	Apyrase family signature
235	258	InterPro	IPR006179	5'-Nucleotidase/apyrase
200	217	PRINTS	PR01607	Apyrase family signature
200	217	InterPro	IPR006179	5'-Nucleotidase/apyrase
1	20	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
18	326	FunFam	G3DSA:3.60.21.10:FF:000030	Trifunctional nucleotide phosphoesterase protein YfkN
17	20	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
24	252	Pfam	PF00149	Calcineurin-like phosphoesterase
24	252	InterPro	IPR004843	Calcineurin-like phosphoesterase domain, ApaH type
21	326	SUPERFAMILY	SSF56300	Metallo-dependent phosphatases
21	326	InterPro	IPR029052	Metallo-dependent phosphatase-like

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_A0A0H3GLG5	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_00567	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				0.692
12				0.415

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	17.58	0.805
2	10.22	0.549
3	4.27	0.175
4	2.11	0.048
5	1.5	0.021

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				0.834
4				0.515
23				0.426

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	16.41	0.778
2	11.4	0.609
3	4.16	0.169
4	2.75	0.083
5	2.46	0.067

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.

167 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	3ZU0	P44569	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)…`
CTN	3IVE	A0A0H2VD83	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)C…`
KYK	6S7F	P21589	515.4 Da LogP 0.39 TPSA 209.4	3 viol.	✓ Clean	`c1ccc(cc1)CNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H…`
KYW	6S7H	P21589	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](…`
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`
URI	3IVD	A0A0H2VD83	244.2 Da LogP -2.85 TPSA 124.8	✓ Ro5	✓ Clean	`C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)C…`

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
CHEMBL4471306	P21589	10.96	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)(…`
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)(…`
CHEMBL4743437	P21589	10.35	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)(…`
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…`
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…`
CHEMBL4764985	P21589	9.66	537.9 Da LogP -0.02 TPSA 201.5	3 viol.	✓ Clean	`COC[C@](CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc…`
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…`
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…`
CHEMBL4752114	P21589	9.29	507.9 Da LogP 0.36 TPSA 192.3	3 viol.	✓ Clean	`C[C@@](CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(…`
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(…`
CHEMBL4786598	P21589	9.24	523.9 Da LogP -0.67 TPSA 212.5	3 viol.	✓ Clean	`O=P(O)(O)C(CO)(CO)OC[C@H]1O[C@@H](n2ncc3c(NC4CC…`
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…`
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…`
CHEMBL5393743	P21589	8.77	517.9 Da LogP -0.15 TPSA 203.1	2 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O…`
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…`

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
ZINC105469665	1.000	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)CP(=O…`
ZINC1078621	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1`
ZINC12336757	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)n1`
ZINC12336758	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)n1`
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…`
ZINC13527614	1.000	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)CP(=O)…`
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…`
ZINC16969357	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)n1`
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…`
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`
ZINC219330894	1.000	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)CP(=O)…`
ZINC2583632	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1`
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…`
ZINC3795098	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)…`
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`
ZINC3830623	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1`
ZINC3830624	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)…`
ZINC3873852	1.000	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	1.000	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	1.000	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	1.000	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=O…`
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…`
ZINC3978018	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1`
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…`
ZINC6091575	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)n1`
ZINC6234828	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)n1`
ZINC6524892	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)n1`
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`
ZINC895248	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)n1`
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`
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]…`

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.