Protein profile

KP13_02784

DNA topoisomerase 4 subunit A

Genome: KpKP13

Gene: parC AHE42647.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GXR1

Export view

Amino acids 752

Annotations 12

Features 29

PDB binders 23

Druggability 0.265

Overview

Basic information about this protein and its source genome.

Accession: KP13_02784
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: parC AHE42647.1
Status: annotated
Amino acids: 752
Structure source: AlphaFold + ColabFold

5.6.2.2

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: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. 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: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:0005694 A structure composed of a very long molecule of DNA and associated proteins (e.g. histones) that carries hereditary information.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 27.273
Human E-value: 2e-09
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 94.149
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 93.11

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 0.265

Structure A0A0H3GXR1

Pocket Pocket 6

P2Rank 0.503

Structure A0A0H3GXR1

Pocket Pocket 1

ColabFold model

FPocket 0.621 · Pocket 23

P2Rank 0.37 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 189 / 4744 genomes with a hit

Normalized 0.04

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 11 GO

Enzyme Commission (EC)

5.6.2.2

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: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.
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: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:0005694 A structure composed of a very long molecule of DNA and associated proteins (e.g. histones) that carries hereditary information.
GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid).
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
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: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.

Sequence Features

Domain/signature hits from InterPro and related databases.

29 records

Show feature table

Start	End	DB	Term	Name
8	458	SMART	SM00434	topIV4
8	458	InterPro	IPR002205	DNA topoisomerase, type IIA, domain A
235	328	Gene3D	G3DSA:3.30.1360.40	-
1	738	Hamap	MF_00936	DNA topoisomerase 4 subunit A [parC].
1	738	InterPro	IPR005742	DNA topoisomerase IV, subunit A, Gram-negative
28	479	SUPERFAMILY	SSF56719	Type II DNA topoisomerase
28	479	InterPro	IPR013760	DNA topoisomerase, type IIA-like domain superfamily
27	467	CDD	cd00187	TOP4c
27	467	InterPro	IPR002205	DNA topoisomerase, type IIA, domain A
5	738	NCBIfam	TIGR01062	DNA topoisomerase IV subunit A
593	631	Pfam	PF03989	DNA gyrase C-terminal domain, beta-propeller
593	631	InterPro	IPR006691	DNA gyrase/topoisomerase IV, subunit A, C-terminal repeat
641	691	Pfam	PF03989	DNA gyrase C-terminal domain, beta-propeller
641	691	InterPro	IPR006691	DNA gyrase/topoisomerase IV, subunit A, C-terminal repeat
366	451	Gene3D	G3DSA:1.10.268.10	Topoisomerase, domain 3
366	451	InterPro	IPR013757	DNA topoisomerase, type IIA, alpha-helical domain superfamily
494	735	SUPERFAMILY	SSF101904	GyrA/ParC C-terminal domain-like
494	735	InterPro	IPR035516	DNA gyrase/topoisomerase IV, subunit A, C-terminal
6	726	PANTHER	PTHR43493	DNA GYRASE/TOPOISOMERASE SUBUNIT A
29	466	Pfam	PF00521	DNA gyrase/topoisomerase IV, subunit A
29	466	InterPro	IPR002205	DNA topoisomerase, type IIA, domain A
357	452	FunFam	G3DSA:1.10.268.10:FF:000001	DNA gyrase subunit A
235	328	FunFam	G3DSA:3.30.1360.40:FF:000005	DNA topoisomerase 4 subunit A
491	738	Gene3D	G3DSA:2.120.10.90	-
491	738	InterPro	IPR035516	DNA gyrase/topoisomerase IV, subunit A, C-terminal
491	739	FunFam	G3DSA:2.120.10.90:FF:000003	DNA topoisomerase 4 subunit A
426	464	Coils	Coil	Coil
29	478	Gene3D	G3DSA:3.90.199.10	Topoisomerase II, domain 5
29	478	InterPro	IPR013758	DNA topoisomerase, type IIA, domain A, alpha-beta

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...

Legend High Medium Low

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_A0A0H3GXR1	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_02784	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
6				0.265
9				0.243
3				0.201

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	3.54	0.13
2	3.53	0.13
3	1.69	0.029
4	1.43	0.019
5	1.34	0.015

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
23				0.621
26				0.219

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	3.84	0.149
2	3.08	0.103
3	1.68	0.028
4	1.61	0.026
5	1.31	0.014

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
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…`
ANP	6RKW	P0AES4	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)…`
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…`
SM8	2Y3P	P0AES5	932.3 Da LogP 3.00 TPSA 309.4	3 viol.	✓ Clean	`C[C@@H]1[C@H]([C@@H](C[C@@H](O1)c2ccc3c(c2O)[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…`
CHEMBL1276635	P0AES4	6.92	374.4 Da LogP 3.42 TPSA 71.8	✓ Ro5	✓ Clean	`CC[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3…`
CHEMBL3702487	P0AES4	6.68	503.9 Da LogP 1.72 TPSA 143.3	1 viol.	✓ Clean	`C[C@@H]1CN(c2noc3c(Cl)c4c(cc23)CC2(C(=O)NC(=O)N…`
CHEMBL4530328	P0AFI2	6.40	449.5 Da LogP 2.47 TPSA 94.7	✓ Ro5	✓ Clean	`O=c1nc(NC[C@@H](O)CN2CCN(c3nccc4ccc(F)cc34)CC2)…`
CHEMBL4531900	P0AES4	6.30	414.5 Da LogP 3.97 TPSA 61.6	✓ Ro5	✓ Clean	`O=c1cc(NCCCN2CCN(c3nccc4ccccc34)CC2)c2ccccc2o1`
CHEMBL4567626	P0AES4	6.22	449.0 Da LogP 4.62 TPSA 61.6	✓ Ro5	✓ Clean	`O=c1cc(NCCCN2CCN(c3nccc4ccccc34)CC2)c2cc(Cl)ccc…`
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…`
CHEMBL4445613	P0AES4	6.10	432.5 Da LogP 4.10 TPSA 61.6	✓ Ro5	✓ Clean	`O=c1cc(NCCCN2CCN(c3nccc4ccc(F)cc34)CC2)c2ccccc2…`
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)…`
CHEMBL4537564	P0AES4	6.05	432.5 Da LogP 4.10 TPSA 61.6	✓ Ro5	✓ Clean	`O=c1cc(NCCCN2CCN(c3nc(F)cc4ccccc34)CC2)c2ccccc2…`
CHEMBL4569403	P0AFI2	6.05	444.5 Da LogP 3.97 TPSA 70.8	✓ Ro5	✓ Clean	`COc1ccc2ccnc(N3CCN(CCCNc4cc(=O)oc5ccccc45)CC3)c…`
CHEMBL4570423	P0AES4	6.05	449.0 Da LogP 4.62 TPSA 61.6	✓ Ro5	✓ Clean	`O=c1cc(NCCCN2CCN(c3nccc4ccc(Cl)cc34)CC2)c2ccccc…`

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
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(…`
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…`
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…`
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(=…`
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…`
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(=…`
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@…`
ZINC13507072	0.804	482.2 Da LogP -1.16 TPSA 244.1	2 viol.	✓ Clean	`Cc1cn([C@@H]2C[C@@H](O)[C@H](CO[P@@](=O)(O)O[P@…`
ZINC33979251	0.804	482.2 Da LogP -1.16 TPSA 244.1	2 viol.	✓ Clean	`Cc1cn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@@…`
ZINC11422512	0.800	402.2 Da LogP -1.28 TPSA 197.6	✓ Ro5	✓ Clean	`Cc1cn([C@H]2C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)…`
ZINC44021607	0.797	481.5 Da LogP 1.63 TPSA 127.2	✓ Ro5	✓ Clean	`COc1c(N2C[C@H]3CCCN[C@H]3C2)c(F)cc2c(=O)c(C(=O)…`
ZINC215745112	0.797	387.4 Da LogP 2.07 TPSA 94.8	✓ Ro5	✓ Clean	`O=C(O)c1cn(C2CC2)c2c(O)c(N3C[C@H]4NCCC[C@@H]4C3…`
ZINC255979447	0.797	387.4 Da LogP 2.07 TPSA 94.8	✓ Ro5	✓ Clean	`O=C(O)c1cn(C2CC2)c2c(O)c(N3C[C@@H]4CCCN[C@H]4C3…`
ZINC65742956	0.797	387.4 Da LogP 2.07 TPSA 94.8	✓ Ro5	✓ Clean	`O=C(O)c1cn(C2CC2)c2c(O)c(N3C[C@@H]4CCCN[C@@H]4C…`
ZINC12503902	0.776	326.2 Da LogP -1.57 TPSA 151.1	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](COP(=O)(…`
ZINC1529898	0.776	326.2 Da LogP -1.57 TPSA 151.1	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](COP(=O)(O…`
ZINC3875881	0.776	326.2 Da LogP -1.57 TPSA 151.1	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)…`
ZINC6090961	0.776	387.1 Da LogP -0.94 TPSA 151.1	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)…`
ZINC6524115	0.776	326.2 Da LogP -1.57 TPSA 151.1	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](COP(=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.