Protein profile

KP13_02791

DNA topoisomerase 4 subunit B

Genome: KpKP13

Gene: parE AHE42640.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3H365

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Amino acids 631

Annotations 5

Features 75

PDB binders 20

Druggability 0.795

Overview

Basic information about this protein and its source genome.

Accession: KP13_02791
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: parE AHE42640.1
Status: annotated
Amino acids: 631
Structure source: AlphaFold + ColabFold

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:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0005694 A structure composed of a very long molecule of DNA and associated proteins (e.g. histones) that carries hereditary information. 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:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid).

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 24.696
Human E-value: 4.83e-31
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 94.929
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 87.97

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 0.795

Structure A0A0H3H365

Pocket Pocket 3

P2Rank 0.816

Structure A0A0H3H365

Pocket Pocket 1

ColabFold model

FPocket 0.927 · Pocket 1

P2Rank 0.891 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 194 / 4744 genomes with a hit

Normalized 0.041

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 GO

Gene Ontology (GO)

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:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0005694 A structure composed of a very long molecule of DNA and associated proteins (e.g. histones) that carries hereditary information.
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:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid).

Sequence Features

Domain/signature hits from InterPro and related databases.

75 records

Show feature table

Start	End	DB	Term	Name
217	390	Gene3D	G3DSA:3.30.230.10	-
217	390	InterPro	IPR014721	Ribosomal protein S5 domain 2-type fold, subgroup
28	174	SMART	SM00387	HKATPase_4
28	174	InterPro	IPR003594	Histidine kinase/HSP90-like ATPase
389	622	SUPERFAMILY	SSF56719	Type II DNA topoisomerase
389	622	InterPro	IPR013760	DNA topoisomerase, type IIA-like domain superfamily
35	625	SMART	SM00433	topII5
35	625	InterPro	IPR001241	DNA topoisomerase, type IIA
217	390	FunFam	G3DSA:3.30.230.10:FF:000012	DNA topoisomerase 4 subunit B
5	626	NCBIfam	TIGR01055	DNA topoisomerase IV subunit B
5	626	InterPro	IPR005737	DNA topoisomerase IV, subunit B, Gram-negative
414	522	Pfam	PF01751	Toprim domain
414	522	InterPro	IPR006171	TOPRIM domain
3	216	Gene3D	G3DSA:3.30.565.10	-
3	216	InterPro	IPR036890	Histidine kinase/HSP90-like ATPase superfamily
413	526	ProSiteProfiles	PS50880	Toprim domain profile.
413	526	InterPro	IPR006171	TOPRIM domain
3	629	Hamap	MF_00938	DNA topoisomerase 4 subunit B [parE].
3	629	InterPro	IPR005737	DNA topoisomerase IV, subunit B, Gram-negative
218	383	SUPERFAMILY	SSF54211	Ribosomal protein S5 domain 2-like
218	383	InterPro	IPR020568	Ribosomal protein S5 domain 2-type fold
6	216	SUPERFAMILY	SSF55874	ATPase domain of HSP90 chaperone/DNA topoisomerase II/histidine kinase
6	216	InterPro	IPR036890	Histidine kinase/HSP90-like ATPase superfamily
2	629	PANTHER	PTHR45866	DNA GYRASE/TOPOISOMERASE SUBUNIT B
33	214	CDD	cd16928	HATPase_GyrB-like
417	425	ProSitePatterns	PS00177	DNA topoisomerase II signature.
417	425	InterPro	IPR018522	DNA topoisomerase, type IIA, conserved site
557	621	Pfam	PF00986	DNA gyrase B subunit, carboxyl terminus
557	621	InterPro	IPR002288	DNA gyrase B subunit, C-terminal
29	172	Pfam	PF02518	Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase
29	172	InterPro	IPR003594	Histidine kinase/HSP90-like ATPase
391	624	FunFam	G3DSA:3.40.50.670:FF:000003	DNA topoisomerase 4 subunit B
175	192	PRINTS	PR01098	Topoisomerase IV subunit B signature
175	192	InterPro	IPR005737	DNA topoisomerase IV, subunit B, Gram-negative
193	214	PRINTS	PR01098	Topoisomerase IV subunit B signature
193	214	InterPro	IPR005737	DNA topoisomerase IV, subunit B, Gram-negative
312	327	PRINTS	PR01098	Topoisomerase IV subunit B signature
312	327	InterPro	IPR005737	DNA topoisomerase IV, subunit B, Gram-negative
150	165	PRINTS	PR01098	Topoisomerase IV subunit B signature
150	165	InterPro	IPR005737	DNA topoisomerase IV, subunit B, Gram-negative
504	520	PRINTS	PR01098	Topoisomerase IV subunit B signature
504	520	InterPro	IPR005737	DNA topoisomerase IV, subunit B, Gram-negative
470	482	PRINTS	PR01098	Topoisomerase IV subunit B signature
470	482	InterPro	IPR005737	DNA topoisomerase IV, subunit B, Gram-negative
136	150	PRINTS	PR01098	Topoisomerase IV subunit B signature
136	150	InterPro	IPR005737	DNA topoisomerase IV, subunit B, Gram-negative
239	262	PRINTS	PR01098	Topoisomerase IV subunit B signature
239	262	InterPro	IPR005737	DNA topoisomerase IV, subunit B, Gram-negative
449	470	PRINTS	PR01098	Topoisomerase IV subunit B signature
449	470	InterPro	IPR005737	DNA topoisomerase IV, subunit B, Gram-negative
27	40	PRINTS	PR01098	Topoisomerase IV subunit B signature
27	40	InterPro	IPR005737	DNA topoisomerase IV, subunit B, Gram-negative
295	311	PRINTS	PR01098	Topoisomerase IV subunit B signature
295	311	InterPro	IPR005737	DNA topoisomerase IV, subunit B, Gram-negative
538	560	PRINTS	PR01098	Topoisomerase IV subunit B signature
538	560	InterPro	IPR005737	DNA topoisomerase IV, subunit B, Gram-negative
339	362	PRINTS	PR01098	Topoisomerase IV subunit B signature
339	362	InterPro	IPR005737	DNA topoisomerase IV, subunit B, Gram-negative
363	388	PRINTS	PR01098	Topoisomerase IV subunit B signature
363	388	InterPro	IPR005737	DNA topoisomerase IV, subunit B, Gram-negative
391	624	Gene3D	G3DSA:3.40.50.670	-
391	624	InterPro	IPR013759	DNA topoisomerase, type IIA, subunit B, C-terminal
498	515	PRINTS	PR00418	DNA topoisomerase II family signature
110	124	PRINTS	PR00418	DNA topoisomerase II family signature
67	80	PRINTS	PR00418	DNA topoisomerase II family signature
267	280	PRINTS	PR00418	DNA topoisomerase II family signature
480	496	PRINTS	PR00418	DNA topoisomerase II family signature
32	47	PRINTS	PR00418	DNA topoisomerase II family signature
518	530	PRINTS	PR00418	DNA topoisomerase II family signature
561	577	PRINTS	PR00418	DNA topoisomerase II family signature
415	429	PRINTS	PR00418	DNA topoisomerase II family signature
219	385	Pfam	PF00204	DNA gyrase B
219	385	InterPro	IPR013506	DNA topoisomerase, type IIA, subunit B, domain 2
3	217	FunFam	G3DSA:3.30.565.10:FF:000002	DNA gyrase subunit B
218	387	CDD	cd00822	TopoII_Trans_DNA_gyrase

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_A0A0H3H365	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_02791	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
3				0.795
44				0.317

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	12.85	0.664
2	3.04	0.101
3	1.66	0.028
4	1.15	0.009

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				0.927
16				0.312

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				15.51	0.755

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.

88 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
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`
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`
1UV	4KPF	Q59961	373.4 Da LogP 1.61 TPSA 97.8	✓ Ro5	✓ Clean	`c1c2c(c3c(c1F)N4CC[C@H]([C@H]4COC3)N)N(C=C(C2=O…`
1YP	4LPB	Q8DQB5	477.4 Da LogP 3.77 TPSA 138.7	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cc(c(cn1)c2cc(cnc2)C3=NNC(=O)O3)c4nc…`
2B7	4MOT	Q8DQB5	397.5 Da LogP 3.87 TPSA 88.9	✓ Ro5	✓ Clean	`CC(C)CCN1c2c(nc(s2)NC(=O)NCC=C)C=C(C1=O)c3cccnc3`
AF5	4KPE	Q59961	369.4 Da LogP 2.50 TPSA 88.6	✓ Ro5	✓ Clean	`c1c2c(c3c(c1F)N4CC[C@H]([C@H]4CC=C3)N)N(C=C(C2=…`
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	4HYM	A0A0J9WZF0	442.9 Da LogP 2.49 TPSA 129.5	✓ Ro5	✓ Clean	`CCc1c(c2c([nH]1)nc(nc2N3CC[C@H](C3)N)Sc4cc5c(nc…`
DOO	4KQV	A0A0J9WZF0	434.5 Da LogP 2.98 TPSA 103.9	✓ Ro5	✓ Clean	`Cc1ncc(cn1)Oc2nc3c(c4cc(cc(c4[nH]3)NC)F)c(n2)N5…`
LFX	3K9F	Q59961	361.4 Da LogP 1.54 TPSA 75.0	✓ Ro5	✓ Clean	`C[C@H]1COc2c3c(cc(c2N4CCN(CC4)C)F)C(=O)C(=CN31)…`
MFX	3FOF	Q59961	401.4 Da LogP 2.37 TPSA 83.8	✓ Ro5	✓ Clean	`COc1c2c(cc(c1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=…`
NFX	3FOE	Q59961	365.8 Da LogP 2.36 TPSA 88.6	✓ Ro5	✓ Clean	`c1c2c(c(c(c1F)N3CC[C@H](C3)N)Cl)N(C=C(C2=O)C(=O…`
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…`
PDQ	3LTN	Q59961	361.4 Da LogP 0.83 TPSA 99.3	✓ Ro5	✓ Clean	`Cc1c2c(cc(c1N3CC[C@H](C3)[C@H](C)N)F)C(=O)N(C(=…`
TR6	4KOE	Q59961	416.4 Da LogP 1.89 TPSA 101.5	✓ Ro5	✓ Clean	`c1cc(c(cc1F)F)N2C=C(C(=O)c3c2nc(c(c3)F)N4C[C@@H…`
TSJ	5BOC	Q8DQB5	403.4 Da LogP 4.66 TPSA 95.1	✓ Ro5	✓ Clean	`Cc1cc(cc(c1)C(F)(F)F)c2cc([nH]n2)NC(=O)c3ccc(cc…`
TTJ	5BOD	Q8DQB5	301.3 Da LogP 2.05 TPSA 76.2	✓ Ro5	✓ Clean	`Cc1cc(cc(c1)c2cc([nH]n2)NC(=O)[C@H]3COCCO3)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
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
ZINC100030989	1.000	416.4 Da LogP 1.89 TPSA 101.4	✓ Ro5	✓ Clean	`N[C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-…`
ZINC100232307	1.000	416.4 Da LogP 1.89 TPSA 101.4	✓ Ro5	✓ Clean	`NC1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3cc…`
ZINC100232310	1.000	416.4 Da LogP 1.89 TPSA 101.4	✓ Ro5	✓ Clean	`NC1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc…`
ZINC12503149	1.000	416.4 Da LogP 1.89 TPSA 101.4	✓ Ro5	✓ Clean	`NC1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3cc…`
ZINC1278767	1.000	365.8 Da LogP 2.36 TPSA 88.6	✓ Ro5	✓ Clean	`N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c…`
ZINC147175374	1.000	416.4 Da LogP 1.89 TPSA 101.4	✓ Ro5	✓ Clean	`N[C@@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4…`
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…`
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(=…`
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…`
ZINC3882444	1.000	365.8 Da LogP 2.36 TPSA 88.6	✓ Ro5	✓ Clean	`N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2…`
ZINC537891	1.000	361.4 Da LogP 1.54 TPSA 75.0	✓ Ro5	✓ Clean	`C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)…`
ZINC538273	1.000	361.4 Da LogP 1.54 TPSA 75.0	✓ Ro5	✓ Clean	`C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)c…`
ZINC69416057	1.000	301.3 Da LogP 2.05 TPSA 76.2	✓ Ro5	✓ Clean	`Cc1cc(C)cc(-c2cc(NC(=O)[C@@H]3COCCO3)[nH]n2)c1`
ZINC69416059	1.000	301.3 Da LogP 2.05 TPSA 76.2	✓ Ro5	✓ Clean	`Cc1cc(C)cc(-c2cc(NC(=O)[C@H]3COCCO3)[nH]n2)c1`
ZINC3787097	0.873	393.8 Da LogP 3.14 TPSA 88.6	✓ Ro5	✓ Clean	`N[C@@H]1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c…`
ZINC606260	0.873	393.8 Da LogP 3.14 TPSA 88.6	✓ Ro5	✓ Clean	`N[C@H]1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3…`
ZINC168542421	0.870	359.4 Da LogP 2.05 TPSA 54.8	✓ Ro5	✓ Clean	`CC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@@…`
ZINC168641115	0.870	359.4 Da LogP 2.05 TPSA 54.8	✓ Ro5	✓ Clean	`CC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@H…`
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…`
ZINC1148154205	0.839	443.5 Da LogP 1.23 TPSA 61.3	✓ Ro5	✓ Clean	`C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)N4C…`
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…`
ZINC43204969	0.836	362.4 Da LogP 0.79 TPSA 101.0	✓ Ro5	✓ Clean	`C[C@H]1COc2c(N3CCN(N)CC3)c(F)cc3c(=O)c(C(=O)O)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(…`
ZINC26666727	0.825	375.4 Da LogP 1.63 TPSA 64.0	✓ Ro5	✓ Clean	`COC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@…`
ZINC69504953	0.825	375.4 Da LogP 1.63 TPSA 64.0	✓ Ro5	✓ Clean	`COC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[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@…`
ZINC15202	0.815	349.3 Da LogP 1.85 TPSA 88.6	✓ Ro5	✓ Clean	`N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c…`
ZINC3933	0.815	349.3 Da LogP 1.85 TPSA 88.6	✓ Ro5	✓ Clean	`N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2…`
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…`
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(=…`

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.