Protein profile

PA5493

DNA polymerase I

Genome: NC_002516.2

Gene: PA5493 polA Structure source: AlphaFold UniProt Q9HT80

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Amino acids 913

Annotations 11

Features 65

PDB binders 35

Druggability 0.739

Overview

Basic information about this protein and its source genome.

Accession: PA5493
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA5493 polA
Status: annotated
Amino acids: 913
Structure source: AlphaFold

2.7.7.7

GO:0008408 Catalysis of the hydrolysis of ester linkages within nucleic acids by removing nucleotide residues from the 3' end. GO:0008409 Catalysis of the hydrolysis of ester linkages within nucleic acids by removing nucleotide residues from the 5' end. GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid). GO:0003887 Catalysis of the reaction: deoxynucleoside triphosphate + DNA(n) = diphosphate + DNA(n+1); DNA-template-directed extension of the 3'-end of a DNA strand by one nucleotide at a time. GO:0006261 A DNA replication process that uses parental DNA as a template for the DNA-dependent DNA polymerases that synthesize the new strands. GO:0006302 The repair of double-strand breaks in DNA via homologous and nonhomologous mechanisms to reform a continuous DNA helix.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 33.186
Human E-value: 2.29e-62
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 0.739

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MSQAPLVLVDGSSYLYRAFHALPPLTTSTGKPTGAVKGVLNMLLSLRKQYPDSPFAVVFDAKGPTFRDELFAEYKANRPSMPDDLRVQVEPLHASVRALGLPLLCVEGVEADDVIGTLARSSAAADRPVVISTGDKDMAQLVDGHITLVNTMTGSRLDVDGVKEKFGVGPELIIDFLALMGDKVDNIPGVPGVGEKTALGLLTGVGGGLEVLYASLDKVPELPIRGAKGLPAKLEENREQAFLSYQLATIKTDVELDVEIDKLYPGEPQREALIALYRELEFKNWLDDLLREAKEAGENGEAETPIQAEVDYDVVLDQAGFDAWLKKLEEAELIAFDTETTSIDAQQAQVVGVSFAVKEGEAAYVPLAHSYMGVPEQLDRDAVLRALKPLLEDPKKLKVGQHAKYDINVLANASTPIALRGVAYDTMLESYVLDSTATRHDMDSLALKYLGHSTIRFEDIAGKGAKQLTFDQIAIEQAGPYAAEDADVTLRLHQALWQKLEAIPSLARVLTDIEMPLVPVLARIERNGALVDANLLGIQSRELGEKMVALERQAYDLAGQEFNLGSPKQLGAILYDKLGLPVLSKTATGQPSTAEAVLAELAEQDFELPKVIMQYRSMSKLKSTYTDRLPEQINPRTGRIHTSYHQAVAATGRLSSSDPNLQNIPIRTAEGRRIRQAFVAPQGYKLLAADYSQIELRIMAHLAKDDGLLDAFRHDLDVHRATAAEVFGVPLEDVSGDQRRSAKAINFGLIYGMSAFGLAKQIGVERKEAQAYIDRYFARYPGVLAYMERTRAQAAEQGFVETLFGRRLYLPEIHSKNGAMRKAAERTAINAPMQGTAADIMKRAMVAVDNWLQESGLDARVILQVHDELVLEVREDLVEQVCEGIRPLMSGAATLDVPLVVEAGVGSNWDEAH

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 10 GO

Enzyme Commission (EC)

2.7.7.7

Gene Ontology (GO)

GO:0008408 Catalysis of the hydrolysis of ester linkages within nucleic acids by removing nucleotide residues from the 3' end.
GO:0008409 Catalysis of the hydrolysis of ester linkages within nucleic acids by removing nucleotide residues from the 5' end.
GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid).
GO:0003887 Catalysis of the reaction: deoxynucleoside triphosphate + DNA(n) = diphosphate + DNA(n+1); DNA-template-directed extension of the 3'-end of a DNA strand by one nucleotide at a time.
GO:0006261 A DNA replication process that uses parental DNA as a template for the DNA-dependent DNA polymerases that synthesize the new strands.
GO:0006302 The repair of double-strand breaks in DNA via homologous and nonhomologous mechanisms to reform a continuous DNA helix.
GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.
GO:0003676 Binding to a nucleic acid.
GO:0006139 Any cellular metabolic process involving nucleobases, nucleosides, nucleotides and nucleic acids.
GO:0006260 The cellular metabolic process in which a cell duplicates one or more molecules of DNA. DNA replication begins when specific sequences, known as origins of replication, are recognized and bound by the origin recognition complex, and ends when the original DNA molecule has been completely duplicated and the copies topologically separated. The unit of replication usually corresponds to the genome of the cell, an organelle, or a virus. The template for replication can either be an existing DNA molecule or RNA.

Sequence Features

Domain/signature hits from InterPro and related databases.

65 records

Show feature table

Start	End	DB	Term	Name
1	169	Gene3D	G3DSA:3.40.50.1010	-
527	643	Gene3D	G3DSA:1.20.1060.10	Taq DNA Polymerase; Chain T, domain 4
649	909	Gene3D	G3DSA:3.30.70.370	-
532	910	CDD	cd08637	DNA_pol_A_pol_I_C
308	913	PANTHER	PTHR10133	DNA POLYMERASE I
308	913	InterPro	IPR002298	DNA polymerase A
671	877	SMART	SM00482	polaultra3
671	877	InterPro	IPR001098	DNA-directed DNA polymerase, family A, palm domain
170	264	Gene3D	G3DSA:1.10.150.20	-
5	167	SUPERFAMILY	SSF88723	PIN domain-like
5	167	InterPro	IPR029060	PIN-like domain superfamily
4	266	SMART	SM00475	53exo3
4	266	InterPro	IPR002421	5'-3' exonuclease
694	837	Gene3D	G3DSA:1.10.150.20	-
313	501	Pfam	PF01612	3'-5' exonuclease
313	501	InterPro	IPR002562	3'-5' exonuclease domain
694	837	FunFam	G3DSA:1.10.150.20:FF:000002	DNA polymerase I
538	911	Pfam	PF00476	DNA polymerase family A
538	911	InterPro	IPR001098	DNA-directed DNA polymerase, family A, palm domain
739	758	ProSitePatterns	PS00447	DNA polymerase family A signature.
739	758	InterPro	IPR019760	DNA-directed DNA polymerase, family A, conserved site
312	501	SMART	SM00474	35exoneu6
312	501	InterPro	IPR002562	3'-5' exonuclease domain
311	501	SUPERFAMILY	SSF53098	Ribonuclease H-like
311	501	InterPro	IPR012337	Ribonuclease H-like superfamily
170	205	SMART	SM00279	HhH_4
170	205	InterPro	IPR008918	Helix-hairpin-helix motif, class 2
6	167	Pfam	PF02739	5'-3' exonuclease, N-terminal resolvase-like domain
6	167	InterPro	IPR020046	5'-3' exonuclease, alpha-helical arch, N-terminal
527	643	FunFam	G3DSA:1.20.1060.10:FF:000001	DNA polymerase I
506	913	SUPERFAMILY	SSF56672	DNA/RNA polymerases
506	913	InterPro	IPR043502	DNA/RNA polymerase superfamily
8	164	CDD	cd09859	PIN_53EXO
168	269	Pfam	PF01367	5'-3' exonuclease, C-terminal SAM fold
168	269	InterPro	IPR020045	DNA polymerase I-like, H3TH domain
170	250	CDD	cd09898	H3TH_53EXO
170	250	InterPro	IPR020045	DNA polymerase I-like, H3TH domain
170	265	FunFam	G3DSA:1.10.150.20:FF:000003	DNA polymerase I
309	526	Gene3D	G3DSA:3.30.420.10	-
309	526	InterPro	IPR036397	Ribonuclease H superfamily
6	913	NCBIfam	TIGR00593	DNA polymerase I
6	913	InterPro	IPR018320	DNA polymerase 1
327	523	CDD	cd06139	DNA_polA_I_Ecoli_like_exo
776	787	PRINTS	PR00868	DNA-polymerase family A (pol I) signature
776	787	InterPro	IPR002298	DNA polymerase A
860	873	PRINTS	PR00868	DNA-polymerase family A (pol I) signature
860	873	InterPro	IPR002298	DNA polymerase A
663	678	PRINTS	PR00868	DNA-polymerase family A (pol I) signature
663	678	InterPro	IPR002298	DNA polymerase A
739	764	PRINTS	PR00868	DNA-polymerase family A (pol I) signature
739	764	InterPro	IPR002298	DNA polymerase A
830	846	PRINTS	PR00868	DNA-polymerase family A (pol I) signature
830	846	InterPro	IPR002298	DNA polymerase A
798	809	PRINTS	PR00868	DNA-polymerase family A (pol I) signature
798	809	InterPro	IPR002298	DNA polymerase A
640	662	PRINTS	PR00868	DNA-polymerase family A (pol I) signature
640	662	InterPro	IPR002298	DNA polymerase A
685	708	PRINTS	PR00868	DNA-polymerase family A (pol I) signature
685	708	InterPro	IPR002298	DNA polymerase A
715	728	PRINTS	PR00868	DNA-polymerase family A (pol I) signature
715	728	InterPro	IPR002298	DNA polymerase A
309	526	FunFam	G3DSA:3.30.420.10:FF:000026	DNA polymerase I
1	169	FunFam	G3DSA:3.40.50.1010:FF:000001	DNA polymerase I
168	288	SUPERFAMILY	SSF47807	5' to 3' exonuclease, C-terminal subdomain
168	288	InterPro	IPR036279	5'-3' exonuclease, C-terminal domain superfamily

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 PA5493	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
1				0.685

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.

85 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
0KL	4DFJ	P19821	549.3 Da LogP -1.38 TPSA 270.2	3 viol.	✓ Clean	`C1C(C(OC1N2C=C(C(=O)NC2=O)C#CCCCN)COP(=O)(O)OP(…`
0L3	4DF4	P19821	741.6 Da LogP 2.37 TPSA 295.3	3 viol.	✓ Clean	`c1c(c2c(ncnc2n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(…`
0L4	4DF8	P19821	571.3 Da LogP 0.10 TPSA 272.0	3 viol.	✓ Clean	`c1c(c2c(ncnc2n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(…`
0L5	4DFK	P19821	719.5 Da LogP 0.89 TPSA 293.5	3 viol.	✓ Clean	`C1C(C(OC1N2C=C(C(=O)NC2=O)C#CCCCNC(=O)CCCCCCCCC…`
0L6	4DFM	P19821	550.3 Da LogP -1.26 TPSA 273.7	3 viol.	✓ Clean	`C1C(C(OC1N2CC(=C(NC2=O)N)C#CCCCN)COP(=O)(O)OP(=…`
0L7	4DFP	P19821	587.3 Da LogP -0.61 TPSA 292.0	3 viol.	✓ Clean	`c1c(c2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O…`
0R5	4ELT	P19821	592.3 Da LogP -0.09 TPSA 244.1	3 viol.	✓ Clean	`C#Cc1ccc(cc1)C#CC2=CN(C(=O)NC2=O)C3CC(C(O3)COP(…`
0R6	4ELU	P19821	591.3 Da LogP 0.20 TPSA 250.2	3 viol.	✓ Clean	`C#Cc1ccc(cc1)C#CC2=CN(C(=O)N=C2N)C3CC(C(O3)COP(…`
0R7	4ELV	P19821	575.3 Da LogP 1.23 TPSA 230.0	2 viol.	✓ Clean	`C#Cc1ccc(cc1)C#CC2=CN(C(=O)N=C2N)C3CCC(O3)COP(=…`
15P	3M8R	P19821	1529.8 Da LogP 0.17 TPSA 334.1	2 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO…`
5SI	3SV3	P19821	531.3 Da LogP 2.67 TPSA 194.2	1 viol.	✓ Clean	`Cc1ccc2c(c1)C=CN(C2=S)[C@H]3C[C@@H]([C@H](O3)CO…`
72J	5SZT	P19821	743.6 Da LogP 3.03 TPSA 295.3	3 viol.	✓ Clean	`c1c(c2c(ncnc2n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O…`
91R	5NKL	P19821	566.2 Da LogP -0.52 TPSA 277.8	3 viol.	✓ Clean	`c1c(cn(c1[N+](=O)[O-])C2CC(C(O2)COP(=O)(O)OP(=O…`
A5J	5W6K	P19821	513.2 Da LogP -0.51 TPSA 292.1	3 viol.	✓ Clean	`c1c(c(nc(c1N(O)O)N)O)[C@H]2C[C@@H]([C@H](O2)COP…`
AF	1UA1	P52026	181.2 Da LogP 2.84 TPSA 26.0	✓ Ro5	✓ Clean	`c1ccc-2c(c1)Cc3c2ccc(c3)N`
AUL	5E41	P19821	721.5 Da LogP 1.55 TPSA 293.5	3 viol.	✓ Clean	`C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/CCC…`
BMR	4C8K	P19821	514.3 Da LogP 2.38 TPSA 198.5	1 viol.	✓ Clean	`COc1cc2ccccc2cc1[C@H]3C[C@@H]([C@H](O3)COP(=O)(…`
D3T	3HP6	Q5KWC1	466.2 Da LogP -0.13 TPSA 223.9	✓ Ro5	✓ Clean	`CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)CO[P@@](=O)(…`
DCP	1LV5	P52026	467.2 Da LogP -1.18 TPSA 250.2	2 viol.	✓ Clean	`C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO[P@@](=…`
DCT	6VDD	A0QYZ2	451.2 Da LogP -0.15 TPSA 230.0	1 viol.	✓ Clean	`C1C[C@@H](O[C@@H]1CO[P@](=O)(O)O[P@](=O)(O)OP(=…`
DDS	1QSY	P19821	475.2 Da LogP 0.43 TPSA 238.7	1 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3CC[C@H](O3)CO[P@@](=O)(…`
DG3	1QSS	P19821	491.2 Da LogP -0.28 TPSA 258.6	2 viol.	✓ Clean	`c1nc2c(n1[C@H]3CC[C@H](O3)CO[P@@](=O)(O)O[P@](=…`
DGT	5YTD	P19821	507.2 Da LogP -1.31 TPSA 278.9	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(O)O…`
DTP	5YTC	P19821	491.2 Da LogP -0.60 TPSA 258.9	2 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@]…`
DZ4	6DSU	E1C9K5	490.2 Da LogP -1.03 TPSA 261.7	2 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@@…`
HHZ	6Q4U	P19821	645.3 Da LogP -1.52 TPSA 304.6	3 viol.	✓ Clean	`c1c(c2c(ncnc2n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(…`
HXB	3M8S	P19821	496.2 Da LogP -0.77 TPSA 244.1	2 viol.	✓ Clean	`CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@@](O2)(C)CO[…`
HXZ	3M8R	P19821	510.2 Da LogP -0.38 TPSA 244.1	3 viol.	✓ Clean	`CC[C@]1([C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)O)C…`
N5P	3T3F	P19821	518.2 Da LogP 1.54 TPSA 237.3	2 viol.	✓ Clean	`c1cc2c(ccn2C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(…`
NZI	5OXJ	P19821	490.2 Da LogP 0.32 TPSA 227.1	1 viol.	✓ Clean	`c1ccc2c(c1)NC(=O)N2[C@H]3C[C@@H]([C@H](O3)COP(=…`
POP	4DSK	E1C9K5	176.0 Da LogP -2.08 TPSA 129.9	✓ Ro5	✓ Clean	`O[P@@](=O)([O-])O[P@@](=O)(O)[O-]`
SSJ	3OJU	P19821	631.4 Da LogP 0.07 TPSA 267.6	3 viol.	✓ Clean	`CC1(C=C(C(N1O)(C)C)C#CC2=CN(C(=O)NC2=O)C3CC(C(O…`
TTP	1QTM	P19821	482.2 Da LogP -1.16 TPSA 244.1	2 viol.	✓ Clean	`CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@]…`
XG4	6FBC	P19821	506.2 Da LogP -1.73 TPSA 281.7	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(N[P…`
XJS	3OJS	P19821	1044.9 Da LogP -1.09 TPSA 392.4	3 viol.	✓ Clean	`CCN(CC)C(=O)CCC(=O)NCCCN(CCCNC(=O)CCC(=O)N(CC)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).

No ChEMBL hits found through similar proteins.

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
ZINC12503365	1.000	467.2 Da LogP -1.18 TPSA 250.2	2 viol.	✓ Clean	`Nc1ccn([C@H]2C[C@@H](O)[C@@H](CO[P@](=O)(O)O[P@…`
ZINC13435050	1.000	467.2 Da LogP -1.18 TPSA 250.2	2 viol.	✓ Clean	`Nc1ccn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@…`
ZINC13516800	1.000	451.2 Da LogP -0.15 TPSA 230.0	1 viol.	✓ Clean	`Nc1ccn([C@H]2CC[C@@H](CO[P@@](=O)(O)O[P@@](=O)(…`
ZINC1580161	1.000	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	1.000	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	1.000	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC34317654	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC44076059	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5997860	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC8215945	1.000	467.2 Da LogP -1.18 TPSA 250.2	2 viol.	✓ Clean	`Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@…`
ZINC13435042	0.959	387.2 Da LogP -1.30 TPSA 203.7	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2C[C@H](O)[C@H](CO[P@](=O)(O)OP(=O…`
ZINC14960508	0.959	387.2 Da LogP -1.30 TPSA 203.7	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2C[C@H](O)[C@@H](CO[P@](=O)(O)OP(=…`
ZINC142514175	0.818	483.2 Da LogP 0.19 TPSA 233.1	2 viol.	✓ Clean	`Nc1ccn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@…`
ZINC12503923	0.804	307.2 Da LogP -1.42 TPSA 157.1	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2C[C@@H](O)[C@@H](COP(=O)(O)O)O2)c…`
ZINC12503924	0.804	307.2 Da LogP -1.42 TPSA 157.1	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)O)O2)c(…`
ZINC1532581	0.804	307.2 Da LogP -1.42 TPSA 157.1	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c(…`
ZINC3645374	0.804	307.2 Da LogP -1.42 TPSA 157.1	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(…`
ZINC3861759	0.804	307.2 Da LogP -1.42 TPSA 157.1	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=…`
ZINC3869816	0.804	307.2 Da LogP -1.42 TPSA 157.1	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=…`
ZINC3869817	0.804	307.2 Da LogP -1.42 TPSA 157.1	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O…`
ZINC3869818	0.804	307.2 Da LogP -1.42 TPSA 157.1	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c(=…`
ZINC71404913	0.804	463.2 Da LogP 0.26 TPSA 209.7	1 viol.	✓ Clean	`C[P@@](=O)(O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(N…`
ZINC71404916	0.804	463.2 Da LogP 0.26 TPSA 209.7	1 viol.	✓ Clean	`C[P@@](=O)(O)O[P@@](C)(=O)O[P@@](=O)(O)OC[C@H]1…`
ZINC8215971	0.796	468.1 Da LogP -1.06 TPSA 244.4	2 viol.	✓ Clean	`O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](CO[P@@](=O)(…`
ZINC169292613	0.750	492.2 Da LogP 0.14 TPSA 278.7	1 viol.	Alert	`[N-]=[N+]=N[C@@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1…`
ZINC111437949	0.741	481.2 Da LogP -0.72 TPSA 236.2	2 viol.	✓ Clean	`CNc1ccn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P…`
ZINC32016993	0.737	451.2 Da LogP -0.15 TPSA 230.0	1 viol.	✓ Clean	`Nc1ccn([C@@H]2CC[C@H](CO[P@@](=O)(O)O[P@](=O)(O…`
ZINC12502055	0.732	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(…`
ZINC12502057	0.732	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O…`
ZINC12502058	0.732	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O…`
ZINC13431057	0.732	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O…`
ZINC13431059	0.732	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(…`
ZINC25726736	0.732	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O…`
ZINC3861746	0.732	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)…`
ZINC53683723	0.732	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(…`
ZINC82142138	0.732	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O…`
ZINC82142140	0.732	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O…`
ZINC575419714	0.727	312.4 Da LogP 0.42 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCSCCOCCOCCO`
ZINC218114467	0.724	467.2 Da LogP -1.18 TPSA 250.2	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O…`
ZINC31440313	0.724	467.2 Da LogP -1.18 TPSA 250.2	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O…`
ZINC142487928	0.719	483.2 Da LogP -1.48 TPSA 270.4	2 viol.	✓ Clean	`Nc1nc(=O)n([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)…`
ZINC13588928	0.712	469.2 Da LogP -0.24 TPSA 230.0	1 viol.	✓ Clean	`Nc1ccn([C@@H]2CS[C@H](CO[P@](=O)(O)O[P@](=O)(O)…`
ZINC115163232	0.700	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCCO`
ZINC258837490	0.700	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCCO`
ZINC12504413	0.696	403.2 Da LogP -2.33 TPSA 223.9	2 viol.	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[…`
ZINC12504414	0.696	403.2 Da LogP -2.33 TPSA 223.9	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[…`
ZINC13431047	0.696	403.2 Da LogP -2.33 TPSA 223.9	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)…`
ZINC13548733	0.696	403.2 Da LogP -2.33 TPSA 223.9	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[…`
ZINC33913782	0.696	403.2 Da LogP -2.33 TPSA 223.9	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[…`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.