Protein profile

PA4964

DNA topoisomerase IV subunit A

Genome: NC_002516.2

Gene: parC PA4964 Structure source: AlphaFold UniProt Q9HUK1

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Amino acids 754

Annotations 13

Features 28

PDB binders 21

Druggability 0.94

Overview

Basic information about this protein and its source genome.

Accession: PA4964
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: parC PA4964
Status: annotated
Amino acids: 754
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:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. 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:0009330 Complex that possesses DNA topoisomerase II (double strand cut, ATP-hydrolyzing) activity. GO:0019897 The component of a plasma membrane consisting of gene products and protein complexes that are loosely bound to one of its surfaces, but not integrated into the hydrophobic region. GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 28.0
Human E-value: 1.91e-09
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 0.94

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 12 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:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
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:0009330 Complex that possesses DNA topoisomerase II (double strand cut, ATP-hydrolyzing) activity.
GO:0019897 The component of a plasma membrane consisting of gene products and protein complexes that are loosely bound to one of its surfaces, but not integrated into the hydrophobic region.
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: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.
GO:0006259 Any cellular metabolic process involving deoxyribonucleic acid. This is one of the two main types of nucleic acid, consisting of a long, unbranched macromolecule formed from one, or more commonly, two, strands of linked deoxyribonucleotides.
GO:0003916 Catalysis of the transient cleavage and passage of individual DNA strands or double helices through one another, resulting a topological transformation in double-stranded DNA.

Sequence Features

Domain/signature hits from InterPro and related databases.

28 records

Show feature table

Start	End	DB	Term	Name
373	458	Gene3D	G3DSA:1.10.268.10	Topoisomerase, domain 3
373	458	InterPro	IPR013757	DNA topoisomerase, type IIA, alpha-helical domain superfamily
498	748	FunFam	G3DSA:2.120.10.90:FF:000003	DNA topoisomerase 4 subunit A
34	474	CDD	cd00187	TOP4c
34	474	InterPro	IPR002205	DNA topoisomerase, type IIA, domain A
15	465	SMART	SM00434	topIV4
15	465	InterPro	IPR002205	DNA topoisomerase, type IIA, domain A
35	487	SUPERFAMILY	SSF56719	Type II DNA topoisomerase
35	487	InterPro	IPR013760	DNA topoisomerase, type IIA-like domain superfamily
12	745	NCBIfam	TIGR01062	DNA topoisomerase IV subunit A
501	750	SUPERFAMILY	SSF101904	GyrA/ParC C-terminal domain-like
501	750	InterPro	IPR035516	DNA gyrase/topoisomerase IV, subunit A, C-terminal
242	335	FunFam	G3DSA:3.30.1360.40:FF:000005	DNA topoisomerase 4 subunit A
8	715	PANTHER	PTHR43493	DNA GYRASE/TOPOISOMERASE SUBUNIT A
242	335	Gene3D	G3DSA:3.30.1360.40	-
36	472	Pfam	PF00521	DNA gyrase/topoisomerase IV, subunit A
36	472	InterPro	IPR002205	DNA topoisomerase, type IIA, domain A
498	749	Gene3D	G3DSA:2.120.10.90	-
498	749	InterPro	IPR035516	DNA gyrase/topoisomerase IV, subunit A, C-terminal
649	689	Pfam	PF03989	DNA gyrase C-terminal domain, beta-propeller
649	689	InterPro	IPR006691	DNA gyrase/topoisomerase IV, subunit A, C-terminal repeat
602	643	Pfam	PF03989	DNA gyrase C-terminal domain, beta-propeller
602	643	InterPro	IPR006691	DNA gyrase/topoisomerase IV, subunit A, C-terminal repeat
8	747	Hamap	MF_00936	DNA topoisomerase 4 subunit A [parC].
8	747	InterPro	IPR005742	DNA topoisomerase IV, subunit A, Gram-negative
36	487	Gene3D	G3DSA:3.90.199.10	Topoisomerase II, domain 5
36	487	InterPro	IPR013758	DNA topoisomerase, type IIA, domain A, alpha-beta
364	459	FunFam	G3DSA:1.10.268.10:FF:000001	DNA gyrase subunit A

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 PA4964	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
9				0.506
2				0.265
6				0.247

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.

79 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
31N	4PLB	P20831	509.5 Da LogP 2.28 TPSA 127.7	1 viol.	✓ Clean	`COc1ccc2c(n1)c(c(cn2)F)C[C@@H](C34CCC(CC3)(CO4)…`
50M	5CDO	Q99XG5	374.4 Da LogP 1.33 TPSA 134.4	✓ Ro5	✓ Clean	`C[C@@H]1CN2c3ccc(cc3C[C@]4([C@H]2[C@@H](O1)C)C(…`
6EJ	5IWI	Q99XG5	451.5 Da LogP 2.05 TPSA 81.5	✓ Ro5	✓ Clean	`c1cc(c2c3c1C=CC(=O)N3C[C@H]2CN4CCC(CC4)NCc5cc6c…`
94H	5NPK	Q99XG5	362.5 Da LogP 3.72 TPSA 83.8	✓ Ro5	✓ Clean	`c1ccc(cc1)[C@H](CN)NC(=O)c2cc(cs2)c3c[nH]c4c3cc…`
94K	5NPP	Q99XG5	370.9 Da LogP 4.81 TPSA 55.1	✓ Ro5	✓ Clean	`Cc1c(cc(s1)c2ccccc2Cl)C(=O)N[C@@H](CN)c3ccccc3`
9JN	5NPK	Q99XG5	362.5 Da LogP 3.72 TPSA 83.8	✓ Ro5	✓ Clean	`c1ccc(cc1)[C@@H](CN)NC(=O)c2cc(cs2)c3c[nH]c4c3c…`
AE8	4BUL	Q99XG5	467.5 Da LogP 1.16 TPSA 101.7	✓ Ro5	✓ Clean	`c1c(ncc2c1OCCO2)CNC3CCN(CC3)C[C@@]4(CN5c6c4c(cn…`
CPF	2XCT	Q99XG5	331.3 Da LogP 1.58 TPSA 74.6	✓ Ro5	✓ Clean	`c1c2c(cc(c1F)N3CCNCC3)N(C=C(C2=O)C(=O)O)C4CC4`
DG	6QX2	Q99XG5	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N…`
DT	5CDM	Q99XG5	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O…`
DU5	6FM4	Q99XG5	374.5 Da LogP 3.18 TPSA 48.5	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)NCCCN2CCN(CC2)c3c4ccccc4ccn3`
E32	6FQM	Q99XG5	327.4 Da LogP 1.66 TPSA 68.6	✓ Ro5	✓ Clean	`c1cn-2c(n1)C(=O)N(c3c2cc(c(c3)N4CC[C@@H](C4)N)F…`
E3E	6FQS	Q99XG5	320.3 Da LogP 3.19 TPSA 52.2	✓ Ro5	✓ Clean	`c1cnccc1c2cc3c(cc2F)-n4ccnc4C(=O)N3C5CC5`
EVP	5CDN	Q99XG5	588.6 Da LogP 1.34 TPSA 160.8	2 viol.	✓ Clean	`C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](…`
JHN	6QTK	Q99XG5	448.5 Da LogP 1.09 TPSA 94.3	✓ Ro5	✓ Clean	`c1c2c(cnc1CNC3CCN(CC3)C[C@@H]4CN5C(=O)C=CC6=C5N…`
JK8	6QX1	Q99XG5	364.8 Da LogP 5.23 TPSA 61.3	1 viol.	✓ Clean	`c1ccc(cc1)[C@H](CN)Oc2c3cc(ccc3on2)c4ccccc4Cl`
MFX	2XKK	B0VP98	401.4 Da LogP 2.37 TPSA 83.8	✓ Ro5	✓ Clean	`COc1c2c(cc(c1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=…`
Q52	6Z1A	P20831	410.9 Da LogP 4.09 TPSA 50.3	✓ Ro5	✓ Clean	`COc1ccc2c(n1)c(ccn2)CCN3CCC(CC3)NCc4ccc(cc4)Cl`
RXV	2XCR	Q99XG5	461.6 Da LogP 3.75 TPSA 83.3	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(c(cn2)C#N)CCN3CCC(CC3)NCc4cc5c(c…`
TNJ	6WAA	B5XU60	360.4 Da LogP 1.92 TPSA 77.3	✓ Ro5	✓ Clean	`Cc1c2c(cc(c1N3C[C@H]4C[C@]4(C3)N)F)C(=C(C(=O)N2…`
WCP	5BS3	P20831	507.5 Da LogP 1.72 TPSA 127.6	1 viol.	✓ Clean	`c1cc2c(nc1CNC34CCC(CC3)(OC4)C[C@@]5(CN6c7c5c(cn…`

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
CHEMBL2424893	P20831	8.10	478.6 Da LogP 3.36 TPSA 118.1	✓ Ro5	✓ Clean	`COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4ccc5c(n4)N…`
CHEMBL2165064	P20831	7.52	463.5 Da LogP 2.24 TPSA 92.4	✓ Ro5	✓ Clean	`N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO…`
CHEMBL2424894	P20831	7.52	450.5 Da LogP 2.66 TPSA 68.6	✓ Ro5	✓ Clean	`O=c1ccc2ccc(F)c3c2n1CC3CN1CCC(NCc2cc3c(cn2)OCCO…`
CHEMBL4530328	P20831	6.22	449.5 Da LogP 2.47 TPSA 94.7	✓ Ro5	✓ Clean	`O=c1nc(NC[C@@H](O)CN2CCN(c3nccc4ccc(F)cc34)CC2)…`
CHEMBL4544202	P0AFI2	6.16	446.5 Da LogP 3.63 TPSA 78.7	✓ Ro5	✓ Clean	`O=C(CCN1CCN(c2nccc3ccc(F)cc23)CC1)Nc1cc(=O)oc2c…`
CHEMBL4438807	P20831	6.10	447.5 Da LogP 3.60 TPSA 69.8	✓ Ro5	✓ Clean	`O=c1cc(CC(O)CCN2CCN(c3nccc4ccc(F)cc34)CC2)c2ccc…`
CHEMBL4441397	P0AFI2	6.05	426.5 Da LogP 4.11 TPSA 61.6	✓ Ro5	✓ Clean	`O=c1cc(N[C@H]2C[C@@H](N3CCN(c4nccc5ccccc45)CC3)…`
CHEMBL4569403	P0AFI2	6.05	444.5 Da LogP 3.97 TPSA 70.8	✓ Ro5	✓ Clean	`COc1ccc2ccnc(N3CCN(CCCNc4cc(=O)oc5ccccc45)CC3)c…`

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
ZINC12296728	1.000	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](COP(=O)(O)O)…`
ZINC13523519	1.000	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@@H](O)[C@@H](COP(=O)(O)O)O2)c(…`
ZINC13527599	1.000	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@@H](COP(=O)(O)O…`
ZINC13527603	1.000	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@@H](COP(=O)(O)O)…`
ZINC138115734	1.000	451.5 Da LogP 2.05 TPSA 81.5	✓ Ro5	✓ Clean	`O=c1ccc2ccc(F)c3c2n1C[C@H]3CN1CCC(NCc2cc3c(nn2)…`
ZINC138562667	1.000	448.5 Da LogP 1.09 TPSA 94.3	✓ Ro5	✓ Clean	`O=c1ccc2ncc(=O)n3c2n1C[C@H]3CN1CCC(NCc2cc3c(cn2…`
ZINC14768406	1.000	401.4 Da LogP 2.37 TPSA 83.8	✓ Ro5	✓ Clean	`COc1c(N2C[C@@H]3CCCN[C@H]3C2)c(F)cc2c(=O)c(C(=O…`
ZINC1532627	1.000	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@H](COP(=O)(O)O)…`
ZINC1532628	1.000	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c(=…`
ZINC1678872	1.000	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O…`
ZINC1730395	1.000	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O…`
ZINC2047010	1.000	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c(=O…`
ZINC223227887	1.000	448.5 Da LogP 1.09 TPSA 94.3	✓ Ro5	✓ Clean	`O=c1ccc2ncc(=O)n3c2n1C[C@@H]3CN1CCC(NCc2cc3c(cn…`
ZINC27213606	1.000	401.4 Da LogP 2.37 TPSA 83.8	✓ Ro5	✓ Clean	`COc1c(N2C[C@H]3CCCN[C@H]3C2)c(F)cc2c(=O)c(C(=O)…`
ZINC3826253	1.000	401.4 Da LogP 2.37 TPSA 83.8	✓ Ro5	✓ Clean	`COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=…`
ZINC3869846	1.000	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@H](COP(=O)(O)O)O…`
ZINC3869847	1.000	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2…`
ZINC3869848	1.000	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O…`
ZINC3870253	1.000	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O…`
ZINC3870254	1.000	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)…`
ZINC3873790	1.000	401.4 Da LogP 2.37 TPSA 83.8	✓ Ro5	✓ Clean	`COc1c(N2C[C@H]3NCCC[C@@H]3C2)c(F)cc2c(=O)c(C(=O…`
ZINC58650072	1.000	461.6 Da LogP 3.75 TPSA 83.3	✓ Ro5	✓ Clean	`COc1ccc2ncc(C#N)c(CCN3CCC(NCc4cc5c(cn4)OCS5)CC3…`
ZINC6523446	1.000	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=…`
ZINC12503703	0.860	427.2 Da LogP -1.42 TPSA 232.3	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@@H](CO[P@@](=O)(…`
ZINC8215878	0.860	427.2 Da LogP -1.42 TPSA 232.3	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O…`
ZINC77311493	0.859	415.5 Da LogP 2.46 TPSA 72.8	✓ Ro5	✓ Clean	`COC(=O)c1cn(C2CC2)c2c(OC)c(N3C[C@@H]4CCCN[C@@H]…`
ZINC1857526844	0.855	397.5 Da LogP 2.54 TPSA 83.8	✓ Ro5	✓ Clean	`COc1c(N2C[C@H]3NCCC[C@@H]3C2)c(C)cc2c(=O)c(C(=O…`
ZINC1857526845	0.855	397.5 Da LogP 2.54 TPSA 83.8	✓ Ro5	✓ Clean	`COc1c(N2C[C@H]3CCCN[C@H]3C2)c(C)cc2c(=O)c(C(=O)…`
ZINC1857526846	0.855	397.5 Da LogP 2.54 TPSA 83.8	✓ Ro5	✓ Clean	`COc1c(N2C[C@@H]3CCCN[C@H]3C2)c(C)cc2c(=O)c(C(=O…`
ZINC1857526847	0.855	397.5 Da LogP 2.54 TPSA 83.8	✓ Ro5	✓ Clean	`COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(C)cc2c(=O)c(C(=…`
ZINC215766222	0.841	413.5 Da LogP 2.24 TPSA 93.0	✓ Ro5	✓ Clean	`COc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2c(OC)c1N1C[C@H]…`
ZINC256001979	0.841	413.5 Da LogP 2.24 TPSA 93.0	✓ Ro5	✓ Clean	`COc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2c(OC)c1N1C[C@@H…`
ZINC256001980	0.841	413.5 Da LogP 2.24 TPSA 93.0	✓ Ro5	✓ Clean	`COc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2c(OC)c1N1C[C@H]…`
ZINC65740505	0.841	413.5 Da LogP 2.24 TPSA 93.0	✓ Ro5	✓ Clean	`COc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2c(OC)c1N1C[C@@H…`
ZINC5932777	0.839	389.4 Da LogP 2.50 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1cn(C2CC2)c2c(F)c(N3C[C@@H]4CCCN[C@@H]4C…`
ZINC12503053	0.837	402.2 Da LogP -1.28 TPSA 197.6	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC33979243	0.837	402.2 Da LogP -1.28 TPSA 197.6	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC33979244	0.837	402.2 Da LogP -1.28 TPSA 197.6	✓ Ro5	✓ Clean	`Cc1cn([C@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)OP(=O)…`
ZINC33979245	0.837	402.2 Da LogP -1.28 TPSA 197.6	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@@H](O)[C@H](CO[P@@](=O)(O)OP(=…`
ZINC33979246	0.837	402.2 Da LogP -1.28 TPSA 197.6	✓ Ro5	✓ Clean	`Cc1cn([C@H]2C[C@@H](O)[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC8215882	0.837	402.2 Da LogP -1.28 TPSA 197.6	✓ Ro5	✓ Clean	`Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O…`
ZINC17107637	0.833	320.2 Da LogP -1.46 TPSA 162.7	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@@H](O)[C@@H](COP(N)(N)=O)O2)c(…`
ZINC17107641	0.833	320.2 Da LogP -1.46 TPSA 162.7	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@H](O)[C@@H](COP(N)(N)=O)O2)c(=…`
ZINC5493427	0.833	320.2 Da LogP -1.46 TPSA 162.7	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@H](O)[C@H](COP(N)(N)=O)O2)c(=O…`
ZINC5493430	0.833	320.2 Da LogP -1.46 TPSA 162.7	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@@H](O)[C@H](COP(N)(N)=O)O2)c(=…`
ZINC65740892	0.833	415.5 Da LogP 2.76 TPSA 83.8	✓ Ro5	✓ Clean	`CCOc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(…`
ZINC117702629	0.818	437.4 Da LogP 2.96 TPSA 83.8	✓ Ro5	✓ Clean	`O=C(O)c1cn(C2CC2)c2c(OC(F)F)c(N3C[C@H]4CCCN[C@H…`
ZINC207801987	0.818	437.4 Da LogP 2.96 TPSA 83.8	✓ Ro5	✓ Clean	`O=C(O)c1cn(C2CC2)c2c(OC(F)F)c(N3C[C@H]4NCCC[C@@…`
ZINC2382315469	0.818	437.4 Da LogP 2.96 TPSA 83.8	✓ Ro5	✓ Clean	`O=C(O)c1cn(C2CC2)c2c(OC(F)F)c(N3C[C@@H]4CCCN[C@…`
ZINC9132747	0.818	437.4 Da LogP 2.96 TPSA 83.8	✓ Ro5	✓ Clean	`O=C(O)c1cn(C2CC2)c2c(OC(F)F)c(N3C[C@@H]4CCCN[C@…`

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.