Protein profile

PA4967

DNA topoisomerase IV subunit B

Genome: NC_002516.2

Gene: PA4967 parE Structure source: AlphaFold UniProt Q9HUJ8

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Amino acids 629

Annotations 9

Features 77

PDB binders 16

Druggability 0.6

Overview

Basic information about this protein and its source genome.

Accession: PA4967
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA4967 parE
Status: annotated
Amino acids: 629
Structure source: AlphaFold

5.6.2.2

GO:0005694 A structure composed of a very long molecule of DNA and associated proteins (e.g. histones) that carries hereditary information. GO:0009340 A heterodimeric enzyme, which in most bacterial species is composed of two subunits, ParC and ParE. Functions in chromosome segregation and can relax supercoiled DNA. GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid). GO:0003918 Catalysis of a DNA topological transformation by transiently cleaving a pair of complementary DNA strands to form a gate through which a second double-stranded DNA segment is passed, after which the severed strands in the first DNA segment are rejoined, driven by ATP hydrolysis. The enzyme changes the linking number in multiples of 2. GO:0046872 Binding to a metal ion.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 25.383
Human E-value: 2.4e-32
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 0.6

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)

5.6.2.2

Gene Ontology (GO)

GO:0005694 A structure composed of a very long molecule of DNA and associated proteins (e.g. histones) that carries hereditary information.
GO:0009340 A heterodimeric enzyme, which in most bacterial species is composed of two subunits, ParC and ParE. Functions in chromosome segregation and can relax supercoiled DNA.
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid).
GO:0003918 Catalysis of a DNA topological transformation by transiently cleaving a pair of complementary DNA strands to form a gate through which a second double-stranded DNA segment is passed, after which the severed strands in the first DNA segment are rejoined, driven by ATP hydrolysis. The enzyme changes the linking number in multiples of 2.
GO:0046872 Binding to a metal ion.
GO:0007059 The process in which genetic material, in the form of chromosomes, is organized into specific structures and then physically separated and apportioned to two or more sets. In eukaryotes, chromosome segregation begins with the condensation of chromosomes, includes chromosome separation, and ends when chromosomes have completed movement to the spindle poles.
GO:0006265 The process in which a transformation is induced in the topological structure of a double-stranded DNA helix, resulting in a change in linking number.

Sequence Features

Domain/signature hits from InterPro and related databases.

77 records

Show feature table

Start	End	DB	Term	Name
1	627	Hamap	MF_00938	DNA topoisomerase 4 subunit B [parE].
1	627	InterPro	IPR005737	DNA topoisomerase IV, subunit B, Gram-negative
216	386	CDD	cd00822	TopoII_Trans_DNA_gyrase
31	212	CDD	cd16928	HATPase_GyrB-like
191	212	PRINTS	PR01098	Topoisomerase IV subunit B signature
191	212	InterPro	IPR005737	DNA topoisomerase IV, subunit B, Gram-negative
148	163	PRINTS	PR01098	Topoisomerase IV subunit B signature
148	163	InterPro	IPR005737	DNA topoisomerase IV, subunit B, Gram-negative
310	325	PRINTS	PR01098	Topoisomerase IV subunit B signature
310	325	InterPro	IPR005737	DNA topoisomerase IV, subunit B, Gram-negative
134	148	PRINTS	PR01098	Topoisomerase IV subunit B signature
134	148	InterPro	IPR005737	DNA topoisomerase IV, subunit B, Gram-negative
361	386	PRINTS	PR01098	Topoisomerase IV subunit B signature
361	386	InterPro	IPR005737	DNA topoisomerase IV, subunit B, Gram-negative
447	468	PRINTS	PR01098	Topoisomerase IV subunit B signature
447	468	InterPro	IPR005737	DNA topoisomerase IV, subunit B, Gram-negative
536	558	PRINTS	PR01098	Topoisomerase IV subunit B signature
536	558	InterPro	IPR005737	DNA topoisomerase IV, subunit B, Gram-negative
337	360	PRINTS	PR01098	Topoisomerase IV subunit B signature
337	360	InterPro	IPR005737	DNA topoisomerase IV, subunit B, Gram-negative
468	480	PRINTS	PR01098	Topoisomerase IV subunit B signature
468	480	InterPro	IPR005737	DNA topoisomerase IV, subunit B, Gram-negative
237	260	PRINTS	PR01098	Topoisomerase IV subunit B signature
237	260	InterPro	IPR005737	DNA topoisomerase IV, subunit B, Gram-negative
293	309	PRINTS	PR01098	Topoisomerase IV subunit B signature
293	309	InterPro	IPR005737	DNA topoisomerase IV, subunit B, Gram-negative
583	597	PRINTS	PR01098	Topoisomerase IV subunit B signature
583	597	InterPro	IPR005737	DNA topoisomerase IV, subunit B, Gram-negative
25	38	PRINTS	PR01098	Topoisomerase IV subunit B signature
25	38	InterPro	IPR005737	DNA topoisomerase IV, subunit B, Gram-negative
502	518	PRINTS	PR01098	Topoisomerase IV subunit B signature
502	518	InterPro	IPR005737	DNA topoisomerase IV, subunit B, Gram-negative
173	190	PRINTS	PR01098	Topoisomerase IV subunit B signature
173	190	InterPro	IPR005737	DNA topoisomerase IV, subunit B, Gram-negative
33	623	SMART	SM00433	topII5
33	623	InterPro	IPR001241	DNA topoisomerase, type IIA
389	622	FunFam	G3DSA:3.40.50.670:FF:000003	DNA topoisomerase 4 subunit B
215	388	FunFam	G3DSA:3.30.230.10:FF:000012	DNA topoisomerase 4 subunit B
557	619	Pfam	PF00986	DNA gyrase B subunit, carboxyl terminus
557	619	InterPro	IPR002288	DNA gyrase B subunit, C-terminal
415	423	ProSitePatterns	PS00177	DNA topoisomerase II signature.
415	423	InterPro	IPR018522	DNA topoisomerase, type IIA, conserved site
412	521	Pfam	PF01751	Toprim domain
412	521	InterPro	IPR006171	TOPRIM domain
1	214	Gene3D	G3DSA:3.30.565.10	-
1	214	InterPro	IPR036890	Histidine kinase/HSP90-like ATPase superfamily
215	388	Gene3D	G3DSA:3.30.230.10	-
215	388	InterPro	IPR014721	Ribosomal protein S5 domain 2-type fold, subgroup
26	172	SMART	SM00387	HKATPase_4
26	172	InterPro	IPR003594	Histidine kinase/HSP90-like ATPase
4	214	SUPERFAMILY	SSF55874	ATPase domain of HSP90 chaperone/DNA topoisomerase II/histidine kinase
4	214	InterPro	IPR036890	Histidine kinase/HSP90-like ATPase superfamily
2	623	NCBIfam	TIGR01055	DNA topoisomerase IV subunit B
2	623	InterPro	IPR005737	DNA topoisomerase IV, subunit B, Gram-negative
411	524	ProSiteProfiles	PS50880	Toprim domain profile.
411	524	InterPro	IPR006171	TOPRIM domain
216	381	SUPERFAMILY	SSF54211	Ribosomal protein S5 domain 2-like
216	381	InterPro	IPR020568	Ribosomal protein S5 domain 2-type fold
387	620	SUPERFAMILY	SSF56719	Type II DNA topoisomerase
387	620	InterPro	IPR013760	DNA topoisomerase, type IIA-like domain superfamily
1	215	FunFam	G3DSA:3.30.565.10:FF:000002	DNA gyrase subunit B
3	624	PANTHER	PTHR45866	DNA GYRASE/TOPOISOMERASE SUBUNIT B
389	622	Gene3D	G3DSA:3.40.50.670	-
389	622	InterPro	IPR013759	DNA topoisomerase, type IIA, subunit B, C-terminal
413	427	PRINTS	PR00418	DNA topoisomerase II family signature
265	278	PRINTS	PR00418	DNA topoisomerase II family signature
561	577	PRINTS	PR00418	DNA topoisomerase II family signature
496	513	PRINTS	PR00418	DNA topoisomerase II family signature
30	45	PRINTS	PR00418	DNA topoisomerase II family signature
108	122	PRINTS	PR00418	DNA topoisomerase II family signature
516	528	PRINTS	PR00418	DNA topoisomerase II family signature
65	78	PRINTS	PR00418	DNA topoisomerase II family signature
478	494	PRINTS	PR00418	DNA topoisomerase II family signature
217	384	Pfam	PF00204	DNA gyrase B
217	384	InterPro	IPR013506	DNA topoisomerase, type IIA, subunit B, domain 2
27	170	Pfam	PF02518	Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase
27	170	InterPro	IPR003594	Histidine kinase/HSP90-like ATPase

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

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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 PA4967	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
2				0.6
1				0.535
8				0.432

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.

84 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
0WT	4GEE	Q839Z1	371.8 Da LogP 2.15 TPSA 105.8	✓ Ro5	✓ Clean	`CCc1c(c2c([nH]1)nc(nc2N3C[C@@H]4[C@H](C3)C4N)Oc…`
19X	4HY1	A0A0J9WZF0	426.9 Da LogP 3.44 TPSA 100.3	✓ Ro5	✓ Clean	`CCc1c(c2c([nH]1)nc(nc2N3CC[C@H](C3)N)Sc4ccc5c(c…`
19Y	4HXZ	A0A0J9WZF0	314.4 Da LogP 2.89 TPSA 80.8	✓ Ro5	✓ Clean	`CCc1c(c2c([nH]1)nc(nc2OC)Sc3cccnc3)C=O`
1A0	4HXW	Q839Z1	426.9 Da LogP 3.20 TPSA 109.5	✓ Ro5	✓ Clean	`CCc1c(c2c([nH]1)nc(nc2N3CC[C@H](C3)N)Sc4cc5c(nc…`
1AV	4HZ0	P20083	295.3 Da LogP 1.92 TPSA 95.4	✓ Ro5	✓ Clean	`c1cc(cnc1)c2nc3c(nc(nc3s2)N)n4ccnc4`
1EU	3FV5	P20083	323.4 Da LogP 2.97 TPSA 99.8	✓ Ro5	✓ Clean	`CCNC(=O)Nc1[nH]c2cc(cc(c2n1)C(=O)C)c3cccnc3`
920	4KSG	Q839Z1	448.5 Da LogP 3.36 TPSA 117.9	✓ Ro5	✓ Clean	`Cc1ncc(cn1)Oc2nc3c(c4cc(cc(c4[nH]3)NC)F)c(n2)N5…`
ANP	1S16	P20083	506.2 Da LogP -2.06 TPSA 281.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
BHW	6ENH	Q5SHZ4	1110.1 Da LogP 5.57 TPSA 354.9	4 viol.	✓ Clean	`Cc1ccc([nH]1)C(=O)O[C@H]2[C@H]([C@@H](OC([C@@H]…`
CJC	4GGL	Q839Z1	442.9 Da LogP 2.49 TPSA 129.5	✓ Ro5	✓ Clean	`CCc1c(c2c([nH]1)nc(nc2N3CC[C@H](C3)N)Sc4cc5c(nc…`
DOO	4K4O	Q839Z1	434.5 Da LogP 2.98 TPSA 103.9	✓ Ro5	✓ Clean	`Cc1ncc(cn1)Oc2nc3c(c4cc(cc(c4[nH]3)NC)F)c(n2)N5…`
HTT	4KSH	Q839Z1	444.0 Da LogP 3.52 TPSA 107.2	✓ Ro5	✓ Clean	`CCc1c(c2c([nH]1)nc(nc2N3CC[C@H](C3)N)Sc4cc5c(nc…`
MJU	4KTN	Q839Z1	414.5 Da LogP 3.14 TPSA 109.5	✓ Ro5	✓ Clean	`c1ccc2c(c1)c3c([nH]2)nc(nc3N4CC[C@@H](C4)N)Sc5c…`
NOV	1S14	P20083	612.6 Da LogP 3.63 TPSA 200.0	2 viol.	✓ Clean	`Cc1c(ccc2c1OC(=O)C(=C2O)NC(=O)c3ccc(c(c3)CC=C(C…`
SUY	4GFN	Q839Z1	387.9 Da LogP 2.51 TPSA 96.6	✓ Ro5	✓ Clean	`CCc1c(c2c([nH]1)nc(nc2N3C[C@@H]4[C@H](C3)C4N)Sc…`
TBU	4HXW	Q839Z1	74.1 Da LogP 0.78 TPSA 20.2	✓ Ro5	✓ Clean	`CC(C)(C)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
CHEMBL4283208	P20083	8.52	573.7 Da LogP 3.91 TPSA 145.2	1 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C3CC3)cs2)c(-c2cc(-c3n[nH]c…`
CHEMBL4289998	P20083	8.40	585.6 Da LogP 3.89 TPSA 140.7	1 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(-c3nnn…`
CHEMBL4294467	P20083	8.40	601.6 Da LogP 4.05 TPSA 145.2	1 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(-c3n[n…`
CHEMBL4281775	P20083	8.10	561.6 Da LogP 4.41 TPSA 123.6	1 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(C(=O)O…`
CHEMBL4279313	P20083	8.05	638.7 Da LogP 3.40 TPSA 149.5	1 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(C(=O)N…`
CHEMBL4289650	P20083	8.00	560.6 Da LogP 5.01 TPSA 110.7	2 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(C(=O)O…`
CHEMBL4291061	P20083	7.92	601.6 Da LogP 4.23 TPSA 167.9	1 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(-c3n[n…`
CHEMBL4279382	P20083	7.85	568.6 Da LogP 5.26 TPSA 99.2	2 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3…`
CHEMBL4278317	P20083	7.68	554.6 Da LogP 4.92 TPSA 108.0	1 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3…`
CHEMBL4286573	P20083	7.64	575.6 Da LogP 3.70 TPSA 167.9	1 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(-c3n[n…`
CHEMBL4295081	P20083	7.62	568.6 Da LogP 5.43 TPSA 121.9	2 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3…`
CHEMBL4286232	P20083	7.60	568.6 Da LogP 5.31 TPSA 108.0	2 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3…`
CHEMBL4293447	P20083	7.31	542.6 Da LogP 4.90 TPSA 121.9	1 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3…`
CHEMBL4290062	P20083	6.70	554.6 Da LogP 4.87 TPSA 99.2	1 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3…`
CHEMBL4294536	P20083	6.40	542.6 Da LogP 4.73 TPSA 99.2	1 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3…`
1YM	P20083	6.16	437.4 Da LogP 4.13 TPSA 117.1	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cc(c(cn1)c2cc(cnc2)C(=O)O)c3nc(cs3)C…`
CHEMBL3329318	P20083	6.11	392.4 Da LogP 3.32 TPSA 128.3	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cc(Nc2cccc(O)c2)c(C(=O)Nc2cccnc2)cn1`
CHEMBL3329317	P20083	6.03	392.4 Da LogP 3.32 TPSA 128.3	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cc(Nc2ccc(O)cc2)c(C(=O)Nc2cccnc2)cn1`

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
ZINC12360002	0.810	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	0.810	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	0.810	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	0.810	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	0.810	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	0.810	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	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019	0.810	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	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.810	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	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC13518964	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1532515	0.741	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	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC1842158	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC2046931	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC2126310	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3201891	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3201893	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3830180	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3860156	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3977897	0.741	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	0.741	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	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC4096224	0.729	346.2 Da LogP -1.90 TPSA 191.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](N)(=O)O)[C@@…`
ZINC12503850	0.726	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	0.726	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	0.726	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	0.726	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OS(=O…`
ZINC105372833	0.712	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	0.712	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@H](O…`
ZINC17107643	0.712	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
ZINC204538551	0.712	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
ZINC31475423	0.703	434.3 Da LogP -2.99 TPSA 238.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)(O)OC(=O)…`
ZINC105469665	0.694	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	0.694	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	0.694	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	0.694	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	0.694	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	0.694	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	0.694	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=O…`
ZINC5615251	0.677	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	0.677	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	0.677	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	0.677	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…`
ZINC31516918	0.672	446.4 Da LogP -1.33 TPSA 218.2	1 viol.	✓ Clean	`CC(C)[C@H](N)C(=O)O[P@](=O)(O)OC[C@H]1O[C@@H](n…`
ZINC1582675	0.667	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	0.667	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	0.667	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	0.667	403.3 Da LogP 0.23 TPSA 164.1	1 viol.	✓ Clean	`CCOP(=O)(OCC)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)…`

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.