Protein profile

KP13_02063

Carbohydrate/purine kinase domain-containing protein

Genome: KpKP13

Gene: AHE46066.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GNE9

Export view

Amino acids 322

Annotations 1

Features 10

PDB binders 22

Druggability 0.655

Overview

Basic information about this protein and its source genome.

Accession: KP13_02063
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE46066.1
Status: annotated
Amino acids: 322
Structure source: AlphaFold + ColabFold

GO:0016301 Catalysis of the transfer of a phosphate group, usually from ATP, to a substrate molecule.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 27.358
Human E-value: 1.22e-08
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 95.26

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 0.655

Structure A0A0H3GNE9

Pocket Pocket 2

P2Rank 0.967

Structure A0A0H3GNE9

Pocket Pocket 1

ColabFold model

FPocket 0.401 · Pocket 5

P2Rank 0.968 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 12 / 4744 genomes with a hit

Normalized 0.003

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

GO:0016301 Catalysis of the transfer of a phosphate group, usually from ATP, to a substrate molecule.

Sequence Features

Domain/signature hits from InterPro and related databases.

10 records

Show feature table

Start	End	DB	Term	Name
1	11	SignalP_EUK	SignalP-noTM	SignalP-noTM
3	319	Gene3D	G3DSA:3.40.1190.20	-
3	319	InterPro	IPR029056	Ribokinase-like
4	238	PANTHER	PTHR42774	PHOSPHOTRANSFERASE SYSTEM TRANSPORT PROTEIN
3	305	SUPERFAMILY	SSF53613	Ribokinase-like
3	305	InterPro	IPR029056	Ribokinase-like
22	301	Pfam	PF00294	pfkB family carbohydrate kinase
22	301	InterPro	IPR011611	Carbohydrate kinase PfkB
253	266	ProSitePatterns	PS00584	pfkB family of carbohydrate kinases signature 2.
253	266	InterPro	IPR002173	Carbohydrate/purine kinase, PfkB, conserved site

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_A0A0H3GNE9	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_02063	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
2				0.655

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				29.05	0.929

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
5				0.401

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	31.42	0.939
2	1.75	0.032
3	1.73	0.031
4	1.46	0.02

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.

172 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
A12	6WJZ	Q9H477	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
A1Y	5WBO	P50053	217.3 Da LogP 1.41 TPSA 49.2	✓ Ro5	✓ Clean	`Cc1cc(nc(c1C#N)N2CCOCC2)C`
A2J	5WBP	P50053	214.1 Da LogP 1.94 TPSA 45.8	✓ Ro5	✓ Clean	`c1ccc2c(c1)NC(=O)C(=N2)C(F)(F)F`
A3J	5WBQ	P50053	338.3 Da LogP 2.98 TPSA 75.9	✓ Ro5	✓ Clean	`CCc1cc2c([nH]1)c(c(c(n2)C(F)(F)F)C#N)N3CCC(C3)(…`
A3Y	5WBR	P50053	413.4 Da LogP 1.30 TPSA 86.9	✓ Ro5	✓ Clean	`c1c(c(c(nc1N2CCN(CC2)CCO)N3CCCC(C3)CO)C#N)C(F)(…`
A4G	5WBM	P50053	246.3 Da LogP 1.48 TPSA 65.0	✓ Ro5	✓ Clean	`Cc1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)CO`
A4J	5WBZ	P50053	372.3 Da LogP 0.47 TPSA 103.9	✓ Ro5	✓ Clean	`CC1(CCN(C1)c2c(c(cc(n2)N3CC(C(C3)O)O)C(F)(F)F)C…`
ACP	5C3Z	Q9H477	505.2 Da LogP -1.52 TPSA 269.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
AN2	5C3Y	Q9H477	426.2 Da LogP -1.78 TPSA 238.4	2 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
ANP	3IH0	O59128	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)…`
LJ9	3RO4	P50053	332.5 Da LogP 3.24 TPSA 33.1	✓ Ro5	✓ Clean	`CCc1c2ccc(cc2n(n1)c3ccccc3)N4C[C@H]5CNC[C@H]5C4`
QUZ	3NC2	P50053	130.1 Da LogP 1.63 TPSA 25.8	✓ Ro5	✓ Clean	`c1ccc2c(c1)cncn2`
RAH	7AGK	P32143	324.2 Da LogP -3.21 TPSA 191.0	1 viol.	✓ Clean	`C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)…`
RZA	6W0W	P50053	358.3 Da LogP 0.08 TPSA 103.9	✓ Ro5	✓ Clean	`CC1C(CN1c2c(c(cc(n2)N3CC(C(C3)O)O)C(F)(F)F)C#N)O`
S6D	6W0Z	P50053	356.3 Da LogP 2.25 TPSA 69.6	✓ Ro5	✓ Clean	`C[C@H]1CCN1c2nc(cc(n2)N3C[C@@H]4[C@H](C3)C4CC(=…`
S6J	6W0X	P50053	368.4 Da LogP 1.22 TPSA 83.6	✓ Ro5	✓ Clean	`CC1C(CN1c2c(c(cc(n2)N3CC4C(C3)C4CO)C(F)(F)F)C#N…`
S6S	6W0Y	P50053	396.4 Da LogP 1.70 TPSA 100.7	✓ Ro5	✓ Clean	`CC1C(CN1c2c(c(cc(n2)N3CC4C(C3)C4CC(=O)O)C(F)(F)…`
TR2	3NCA	P50053	151.2 Da LogP 2.00 TPSA 33.1	✓ Ro5	✓ Clean	`c1cnc2ccsc2c1O`
TR3	3NC9	P50053	366.5 Da LogP 3.69 TPSA 59.0	✓ Ro5	✓ Clean	`CSc1c2ccc(cc2n(n1)c3ccccc3)NC(=O)C4CCNCC4`
TR4	3NBW	P50053	230.3 Da LogP 2.05 TPSA 67.6	✓ Ro5	✓ Clean	`CSc1c(c(n(n1)c2ccccc2)N)C#N`
XNB	3Q92	P50053	422.6 Da LogP 3.12 TPSA 90.9	✓ Ro5	✓ Clean	`CSc1ccccc1Nc2c3c(c(ncn3)NCC4CC4)nc(n2)N5CCNCC5`
XNN	3QAI	P50053	434.6 Da LogP 3.12 TPSA 90.9	✓ Ro5	✓ Clean	`CSc1ccccc1Nc2c3c(c(ncn3)NCC4CC4)nc(n2)N5CC6(C5)…`

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
CHEMBL5402865	P50053	9.30	426.4 Da LogP 3.51 TPSA 64.3	✓ Ro5	✓ Clean	`NC1(c2ccc(-c3nc(N4CC[C@@H]4C(F)(F)F)nc4c3CCC4(F…`
CHEMBL5611924	P50053	9.22	491.5 Da LogP 4.11 TPSA 101.3	✓ Ro5	✓ Clean	`CSc1ccc(CCC(=O)O)cc1Nc1nc(N2C[C@H]3CNC[C@H]3C2)…`
CHEMBL4754053	P50053	9.00	396.4 Da LogP 1.70 TPSA 100.7	✓ Ro5	✓ Clean	`C[C@H]1[C@H](O)CN1c1nc(N2C[C@@H]3[C@@H](CC(=O)O…`
CHEMBL5749120	P50053	8.93	286.3 Da LogP 3.67 TPSA 56.7	✓ Ro5	✓ Clean	`Nc1cc(-c2ccc3cnn(-c4ccccc4)c3c2)ccn1`
CHEMBL5613941	P50053	8.89	453.9 Da LogP 4.75 TPSA 64.0	✓ Ro5	✓ Clean	`CSc1ccc(Cl)cc1Nc1nc(N2C[C@H]3CNC[C@H]3C2)cc(C(F…`
CHEMBL5613460	P50053	8.82	449.5 Da LogP 3.59 TPSA 84.2	✓ Ro5	✓ Clean	`CSc1ccc(CO)cc1Nc1nc(N2C[C@H]3CNC[C@H]3C2)cc(C(F…`
CHEMBL5826271	P50053	8.82	386.4 Da LogP 1.45 TPSA 89.8	✓ Ro5	✓ Clean	`C[C@H]1[C@H](O)CN1c1nc(N2C[C@@H]3[C@@H](CC(=O)O…`
CHEMBL5844297	P50053	8.82	410.4 Da LogP 1.93 TPSA 100.7	✓ Ro5	✓ Clean	`C[C@H]1[C@H](O)CN1c1nc(N2C[C@@H]3[C@@H](CC(=O)O…`
CHEMBL5900755	P50053	8.82	410.4 Da LogP 1.93 TPSA 100.7	✓ Ro5	✓ Clean	`C[C@H]1[C@H](O)CN1c1nc(N2CC3C(CC(=O)O)C3C2)c(F)…`
CHEMBL5927921	P50053	8.82	396.4 Da LogP 1.76 TPSA 100.7	✓ Ro5	✓ Clean	`C[C@H]1[C@H](O)CN1c1nc(N2C[C@@H]3[C@@H](CC(=O)O…`
CHEMBL5945293	P50053	8.82	430.8 Da LogP 2.35 TPSA 100.7	✓ Ro5	✓ Clean	`C[C@H]1[C@H](O)CN1c1nc(N2C[C@@H]3[C@@H](CC(=O)O…`
CHEMBL5614311	P50053	8.80	455.5 Da LogP 4.69 TPSA 64.0	✓ Ro5	✓ Clean	`N#Cc1c(C(F)(F)F)cc(N2C[C@H]3CNC[C@H]3C2)nc1Nc1c…`
CHEMBL5848521	P50053	8.80	368.4 Da LogP 1.41 TPSA 70.3	✓ Ro5	✓ Clean	`C[C@H]1[C@H](O)CN1c1nc(-c2cnn(C3CN(C)C3)c2)cc(C…`
CHEMBL2063924	P50053	8.70	448.6 Da LogP 3.51 TPSA 90.9	✓ Ro5	✓ Clean	`CSc1ccccc1Nc1nc(N2CCC3(CNC3)C2)nc2c(NCC3CC3)ncn…`
CHEMBL5393859	P50053	8.70	362.4 Da LogP 2.58 TPSA 69.8	✓ Ro5	✓ Clean	`C[C@H]1CCN1c1nc(-c2cnn(C3CNC3)c2)cc(C(F)(F)F)c1…`
CHEMBL5613013	P50053	8.70	490.6 Da LogP 3.51 TPSA 107.1	✓ Ro5	✓ Clean	`CSc1ccc(CCC(N)=O)cc1Nc1nc(N2C[C@H]3CNC[C@H]3C2)…`
CHEMBL5612048	P50053	8.64	527.5 Da LogP 4.42 TPSA 110.5	1 viol.	✓ Clean	`CSc1ccc(COP(C)(=O)O)cc1Nc1nc(N2C[C@H]3CNC[C@H]3…`
CHEMBL5777265	P50053	8.62	370.4 Da LogP 2.56 TPSA 69.6	✓ Ro5	✓ Clean	`Cc1c(N2C[C@@H]3[C@@H](CC(=O)O)[C@@H]3C2)nc(N2CC…`
CHEMBL5947241	P50053	8.62	370.4 Da LogP 2.56 TPSA 69.6	✓ Ro5	✓ Clean	`Cc1c(N2CC3C(CC(=O)O)C3C2)nc(N2CC[C@@H]2C)nc1C(F…`
CHEMBL5410032	P50053	8.52	352.4 Da LogP 2.44 TPSA 50.1	✓ Ro5	✓ Clean	`C[C@H]1CCN1c1nc(-c2cnn(C3CN(C)C3)c2)cc(C(F)(F)F…`
CHEMBL5748349	P50053	8.48	386.4 Da LogP 1.53 TPSA 89.8	✓ Ro5	✓ Clean	`Cc1c(N2C[C@@H]3[C@@H](CC(=O)O)[C@@H]3C2)nc(N2C[…`
CHEMBL5794443	P50053	8.48	386.4 Da LogP 0.93 TPSA 98.6	✓ Ro5	✓ Clean	`Cc1c(C(F)(F)F)nc(N2C[C@@H](O)[C@@H]2C)nc1C12CNC…`
CHEMBL5983719	P50053	8.45	434.5 Da LogP 3.06 TPSA 81.2	✓ Ro5	✓ Clean	`C[C@H]1CCN1c1nc(-c2cnn(C3CCN(CCO)CC3)c2)cc(C(F)…`
CHEMBL5394335	P50053	8.44	338.3 Da LogP 2.10 TPSA 58.9	✓ Ro5	✓ Clean	`C[C@H]1CCN1c1nc(-c2cnn(C3CNC3)c2)cc(C(F)(F)F)n1`
CHEMBL5432883	P50053	8.44	390.4 Da LogP 3.36 TPSA 69.8	✓ Ro5	✓ Clean	`C[C@H]1CCN1c1nc(-c2cnn(C3CCNCC3)c2)cc(C(F)(F)F)…`
CHEMBL5792962	P50053	8.43	372.8 Da LogP 2.82 TPSA 69.6	✓ Ro5	✓ Clean	`C[C@H]1CCN1c1nc(C(F)F)c(Cl)c(N2CC3C(CC(=O)O)C3C…`
CHEMBL5847184	P50053	8.43	372.8 Da LogP 2.82 TPSA 69.6	✓ Ro5	✓ Clean	`C[C@H]1CCN1c1nc(C(F)F)c(Cl)c(N2C[C@@H]3[C@@H](C…`
CHEMBL5397861	P50053	8.40	418.5 Da LogP 4.09 TPSA 61.0	✓ Ro5	✓ Clean	`CCN1CCC(n2cc(-c3cc(C(F)(F)F)c(C#N)c(N4CC[C@@H]4…`
CHEMBL5819082	P50053	8.40	368.4 Da LogP 1.42 TPSA 70.3	✓ Ro5	✓ Clean	`CN1CC(n2cc(-c3cc(C(F)(F)F)nc(N4CC[C@@H]4CO)n3)c…`
CHEMBL6057719	P50053	8.33	406.4 Da LogP 2.33 TPSA 90.0	✓ Ro5	✓ Clean	`C[C@H]1CCN1c1nc(-c2cnn(C3CCNCC3O)c2)cc(C(F)(F)F…`
CHEMBL6039178	P50053	8.31	381.4 Da LogP 1.79 TPSA 98.2	✓ Ro5	✓ Clean	`C[C@H]1CCN1c1nc(-c2cnn(C[C@H](O)CO)c2)cc(C(F)(F…`
CHEMBL5426875	P50053	8.30	351.3 Da LogP 2.43 TPSA 78.0	✓ Ro5	✓ Clean	`C[C@H]1CCN1c1nc(-c2cnn(CCO)c2)cc(C(F)(F)F)c1C#N`
CHEMBL5396410	P50053	8.22	447.5 Da LogP 2.56 TPSA 104.1	✓ Ro5	✓ Clean	`C[C@H]1CCN1c1nc(-c2cnn(C3CCN(C(=O)CN)CC3)c2)cc(…`
CHEMBL5420041	P50053	8.22	404.4 Da LogP 3.70 TPSA 61.0	✓ Ro5	✓ Clean	`C[C@H]1CCN1c1nc(-c2cnn(C3CCN(C)CC3)c2)cc(C(F)(F…`
CHEMBL5426396	P50053	8.22	447.5 Da LogP 2.21 TPSA 81.3	✓ Ro5	✓ Clean	`C[C@H]1CCN1c1nc(-c2cnn(CC(=O)N3CCN(C)CC3)c2)cc(…`
CHEMBL5863004	P50053	8.22	406.4 Da LogP 2.33 TPSA 90.0	✓ Ro5	✓ Clean	`C[C@H]1[C@H](O)CN1c1nc(-c2cnn(C3CCNCC3)c2)cc(C(…`
CHEMBL5891252	P50053	8.22	381.4 Da LogP 1.79 TPSA 98.2	✓ Ro5	✓ Clean	`C[C@H]1CCN1c1nc(-c2cnn(C[C@@H](O)CO)c2)cc(C(F)(…`
CHEMBL5791098	P50053	8.19	406.8 Da LogP 1.88 TPSA 89.8	✓ Ro5	✓ Clean	`C[C@H]1[C@H](O)CN1c1nc(N2C[C@@H]3[C@@H](CC(=O)O…`
CHEMBL5964932	P50053	8.19	406.8 Da LogP 1.88 TPSA 89.8	✓ Ro5	✓ Clean	`C[C@H]1[C@H](O)CN1c1nc(N2CC3C(CC(=O)O)C3C2)c(Cl…`
CHEMBL2017244	P50053	8.15	426.6 Da LogP 2.35 TPSA 100.1	✓ Ro5	✓ Clean	`COCCNc1ncnc2c(Nc3ccccc3SC)nc(N3CCNCC3)nc12`
CHEMBL2017248	P50053	8.15	368.5 Da LogP 1.88 TPSA 104.9	✓ Ro5	✓ Clean	`CSc1ccccc1Nc1nc(N2CCNCC2)nc2c(N)ncnc12`
CHEMBL5430716	P50053	8.15	450.4 Da LogP 1.00 TPSA 118.5	✓ Ro5	✓ Clean	`C[C@H]1CCN1c1nc(-c2cnn(CC(=O)N3C[C@H](O)[C@@H](…`
CHEMBL5766080	P50053	8.14	381.4 Da LogP 1.79 TPSA 98.2	✓ Ro5	✓ Clean	`C[C@H]1CCN1c1nc(-c2cnn(CC(O)CO)c2)cc(C(F)(F)F)c…`
CHEMBL5852400	P50053	8.14	362.4 Da LogP 2.65 TPSA 80.5	✓ Ro5	✓ Clean	`C[C@H]1CCN1c1nc(N2CC3C(CC(=O)O)C3C2)cc(C(F)F)c1…`
CHEMBL5960810	P50053	8.14	338.4 Da LogP 2.17 TPSA 69.6	✓ Ro5	✓ Clean	`C[C@H]1CCN1c1nc(C(F)F)cc(N2C[C@@H]3[C@@H](CC(=O…`
CHEMBL5414802	P50053	8.11	366.4 Da LogP 2.88 TPSA 58.9	✓ Ro5	✓ Clean	`C[C@H]1CCN1c1nc(-c2cnn(C3CCNCC3)c2)cc(C(F)(F)F)…`
CHEMBL5745598	P50053	8.10	352.4 Da LogP 2.48 TPSA 69.6	✓ Ro5	✓ Clean	`Cc1c(C(F)F)nc(N2CC[C@@H]2C)nc1N1CC2C(CC(=O)O)C2…`
CHEMBL5849952	P50053	8.10	352.4 Da LogP 2.48 TPSA 69.6	✓ Ro5	✓ Clean	`Cc1c(C(F)F)nc(N2CC[C@@H]2C)nc1N1C[C@@H]2[C@@H](…`
CHEMBL5774303	P50053	8.06	426.9 Da LogP 2.66 TPSA 100.7	✓ Ro5	✓ Clean	`C[C@@H]1N(c2nc(N3CC4C(CC(=O)O)C4C3)c(Cl)c(C(F)F…`
CHEMBL6011990	P50053	8.06	402.8 Da LogP 2.18 TPSA 89.8	✓ Ro5	✓ Clean	`C[C@@H]1N(c2nc(C(F)F)c(Cl)c(N3C[C@@H]4[C@@H](CC…`
CHEMBL5745313	P50053	8.05	368.4 Da LogP 2.87 TPSA 80.5	✓ Ro5	✓ Clean	`C[C@H]1CCN1c1nc(N2CC[C@H](CC(=O)O)C2)cc(C(F)(F)…`
CHEMBL2017247	P50053	8.01	459.6 Da LogP 3.30 TPSA 103.8	✓ Ro5	✓ Clean	`CSc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCc3ccccn3)ncnc12`
CHEMBL2017251	P50053	8.00	450.6 Da LogP 3.88 TPSA 104.9	✓ Ro5	✓ Clean	`CSc1ccccc1Nc1nc(N2CCC(CN)CC2)nc2c(NCC3CC3)ncnc12`
CHEMBL5778824	P50053	7.94	410.4 Da LogP 2.09 TPSA 100.7	✓ Ro5	✓ Clean	`C[C@H]1C[C@H](O)CN1c1nc(N2C[C@@H]3[C@@H](CC(=O)…`
CHEMBL5882659	P50053	7.94	410.4 Da LogP 1.49 TPSA 109.5	✓ Ro5	✓ Clean	`C[C@H]1C[C@H](O)CN1c1nc(C23CNCC2C3CC(=O)O)cc(C(…`
CHEMBL6007592	P50053	7.94	354.3 Da LogP 1.07 TPSA 79.1	✓ Ro5	✓ Clean	`C[C@H]1[C@H](O)CN1c1nc(-c2cnn(C3CNC3)c2)cc(C(F)…`
CHEMBL5985666	P50053	7.88	437.5 Da LogP 2.17 TPSA 79.2	✓ Ro5	✓ Clean	`C[C@@H]1CN(C(=O)Cn2cc(-c3cc(C(F)(F)F)nc(N4CC[C@…`
CHEMBL4782925	P50053	7.87	372.3 Da LogP 1.22 TPSA 89.8	✓ Ro5	✓ Clean	`C[C@H]1[C@H](O)CN1c1nc(N2C[C@@H]3[C@@H](CC(=O)O…`
CHEMBL5438733	P50053	7.87	307.3 Da LogP 2.96 TPSA 68.6	✓ Ro5	✓ Clean	`C[C@H]1CCN1c1nc(-c2cn[nH]c2)cc(C(F)(F)F)c1C#N`
CHEMBL5871883	P50053	7.86	392.4 Da LogP 2.01 TPSA 100.7	✓ Ro5	✓ Clean	`C[C@@H]1N(c2nc(N3CC4C(CC(=O)O)C4C3)cc(C(F)F)c2C…`
CHEMBL5939230	P50053	7.86	420.5 Da LogP 2.79 TPSA 100.7	✓ Ro5	✓ Clean	`C[C@@H]1N(c2nc(N3C[C@@]4(C)[C@@H](CC(=O)O)[C@@]…`
CHEMBL2063925	P50053	7.82	490.7 Da LogP 4.68 TPSA 90.9	✓ Ro5	✓ Clean	`CSc1ccccc1Nc1nc(N2CCC3(CCNCC3)CC2)nc2c(NCC3CC3)…`
CHEMBL6022971	P50053	7.81	406.4 Da LogP 2.33 TPSA 90.0	✓ Ro5	✓ Clean	`N#Cc1c(C(F)(F)F)cc(-c2cnn(C3CCNCC3)c2)nc1N1CC[C…`
CHEMBL2017246	P50053	7.80	465.6 Da LogP 3.36 TPSA 103.8	1 viol.	✓ Clean	`CSc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCc3nccs3)ncnc12`
CHEMBL6032558	P50053	7.80	368.4 Da LogP 1.46 TPSA 79.1	✓ Ro5	✓ Clean	`C[C@H]1[C@H](O)CN1c1nc(-c2cnn([C@@H]3CCNC3)c2)c…`
CHEMBL5747787	P50053	7.78	402.8 Da LogP 1.97 TPSA 89.8	✓ Ro5	✓ Clean	`C[C@H]1[C@H](O)CN1c1nc(N2C[C@@H]3[C@@H](CC(=O)O…`
CHEMBL6061383	P50053	7.78	402.8 Da LogP 1.97 TPSA 89.8	✓ Ro5	✓ Clean	`C[C@H]1[C@H](O)CN1c1nc(N2CC3C(CC(=O)O)C3C2)c(Cl…`
CHEMBL2017242	P50053	7.75	436.6 Da LogP 3.51 TPSA 90.9	✓ Ro5	✓ Clean	`CSc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CCC3)ncnc12`
CHEMBL2017249	P50053	7.75	436.6 Da LogP 3.63 TPSA 104.9	✓ Ro5	✓ Clean	`CSc1ccccc1Nc1nc(N2CCC[C@@H](N)C2)nc2c(NCC3CC3)n…`
CHEMBL5810654	P50053	7.72	397.4 Da LogP 1.09 TPSA 113.6	✓ Ro5	✓ Clean	`C[C@H]1[C@H](O)CN1c1nc(N2CC3C(CC(=O)O)C3C2)nc(C…`
CHEMBL5940525	P50053	7.72	397.4 Da LogP 1.09 TPSA 113.6	✓ Ro5	✓ Clean	`C[C@H]1[C@H](O)CN1c1nc(N2C[C@@H]3[C@@H](CC(=O)O…`
CHEMBL5967730	P50053	7.72	388.8 Da LogP 1.20 TPSA 98.6	✓ Ro5	✓ Clean	`C[C@H]1[C@H](O)CN1c1nc(C(F)F)c(Cl)c(C23CNCC2C3C…`
CHEMBL6029427	P50053	7.72	388.8 Da LogP 1.79 TPSA 89.8	✓ Ro5	✓ Clean	`C[C@H]1[C@H](O)CN1c1nc(C(F)F)c(Cl)c(N2C[C@@H]3[…`
CHEMBL5441069	P50053	7.70	409.4 Da LogP 1.39 TPSA 79.2	✓ Ro5	✓ Clean	`C[C@H]1CCN1c1nc(-c2cnn(CC(=O)N3CCNCC3)c2)cc(C(F…`
CHEMBL5796425	P50053	7.68	397.4 Da LogP 1.09 TPSA 113.6	✓ Ro5	✓ Clean	`C[C@H]1[C@H](O)CN1c1nc(N2C[C@@H]3[C@@H](CC(=O)O…`
CHEMBL6009315	P50053	7.68	397.4 Da LogP 1.09 TPSA 113.6	✓ Ro5	✓ Clean	`C[C@H]1[C@H](O)CN1c1nc(N2CC3C(CC(=O)O)C3C2)c(C#…`
CHEMBL5912050	P50053	7.67	366.3 Da LogP 2.34 TPSA 80.5	✓ Ro5	✓ Clean	`N#Cc1c(C(F)(F)F)cc(N2C[C@@H]3[C@@H](CC(=O)O)[C@…`
CHEMBL6036679	P50053	7.67	366.3 Da LogP 2.34 TPSA 80.5	✓ Ro5	✓ Clean	`N#Cc1c(C(F)(F)F)cc(N2CC3C(CC(=O)O)C3C2)nc1N1CCC1`
CHEMBL5427050	P50053	7.66	394.4 Da LogP 3.12 TPSA 80.5	✓ Ro5	✓ Clean	`C[C@H]1CCN1c1nc(N2C[C@H]3CC[C@H](C(=O)O)[C@H]3C…`
CHEMBL5439376	P50053	7.66	378.4 Da LogP 3.00 TPSA 61.0	✓ Ro5	✓ Clean	`C[C@H]1CCN1c1nc(-c2cnn(CCN(C)C)c2)cc(C(F)(F)F)c…`
CHEMBL5435927	P50053	7.65	391.4 Da LogP 3.79 TPSA 67.0	✓ Ro5	✓ Clean	`C[C@H]1CCN1c1nc(-c2cnn(C3CCOCC3)c2)cc(C(F)(F)F)…`
CHEMBL1809168	P50053	7.64	339.4 Da LogP 4.26 TPSA 29.9	✓ Ro5	✓ Clean	`CSc1nn(-c2ccc(F)cc2)c2cc(C3=CCNCC3)ccc12`
CHEMBL2017250	P50053	7.64	436.6 Da LogP 3.63 TPSA 104.9	✓ Ro5	✓ Clean	`CSc1ccccc1Nc1nc(N2CCC[C@H](N)C2)nc2c(NCC3CC3)nc…`
CHEMBL5893896	P50053	7.61	384.4 Da LogP 3.03 TPSA 69.6	✓ Ro5	✓ Clean	`CC1CCCCN1c1nc(N2C[C@@H]3[C@@H](CC(=O)O)[C@@H]3C…`
CHEMBL6057230	P50053	7.61	384.4 Da LogP 3.03 TPSA 69.6	✓ Ro5	✓ Clean	`CC1CCCCN1c1nc(N2CC3C(CC(=O)O)C3C2)cc(C(F)(F)F)n1`
CHEMBL5786274	P50053	7.60	376.4 Da LogP 3.04 TPSA 80.5	✓ Ro5	✓ Clean	`CC1CCCN1c1nc(N2C[C@@H]3[C@@H](CC(=O)O)[C@@H]3C2…`
CHEMBL6005006	P50053	7.60	376.4 Da LogP 3.04 TPSA 80.5	✓ Ro5	✓ Clean	`CC1CCCN1c1nc(N2CC3C(CC(=O)O)C3C2)cc(C(F)F)c1C#N`
CHEMBL5402452	P50053	7.59	420.4 Da LogP 3.35 TPSA 69.6	✓ Ro5	✓ Clean	`O=C(O)CC[C@H]1CCN(c2nc(N3CC[C@@H]3C(F)(F)F)nc3c…`
CHEMBL5962329	P50053	7.57	368.4 Da LogP 1.46 TPSA 79.1	✓ Ro5	✓ Clean	`C[C@H]1[C@H](O)CN1c1nc(-c2cnn([C@H]3CCNC3)c2)cc…`
CHEMBL6011009	P50053	7.57	354.3 Da LogP 2.48 TPSA 80.5	✓ Ro5	✓ Clean	`C[C@H]1CCN1c1nc(N2CC(CC(=O)O)C2)cc(C(F)(F)F)c1C…`
CHEMBL2063927	P50053	7.55	505.7 Da LogP 3.58 TPSA 94.1	1 viol.	✓ Clean	`CSc1ccccc1Nc1nc(N2CCC(N3CCNCC3)CC2)nc2c(NCC3CC3…`
CHEMBL5857345	P50053	7.55	368.4 Da LogP 1.46 TPSA 79.1	✓ Ro5	✓ Clean	`OC[C@H]1CCN1c1nc(-c2cnn([C@@H]3CCNC3)c2)cc(C(F)…`
CHEMBL5434254	P50053	7.54	432.5 Da LogP 3.62 TPSA 78.0	✓ Ro5	✓ Clean	`CC(=O)N1CCC(n2cc(-c3cc(C(F)(F)F)c(C#N)c(N4CC[C@…`
CHEMBL1809169	P50053	7.52	335.5 Da LogP 4.43 TPSA 29.9	✓ Ro5	✓ Clean	`CSc1nn(-c2cccc(C)c2)c2cc(C3=CCNCC3)ccc12`
CHEMBL2017245	P50053	7.52	464.6 Da LogP 3.97 TPSA 90.9	✓ Ro5	✓ Clean	`CSc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCc3cccs3)ncnc12`
CHEMBL2017252	P50053	7.52	422.6 Da LogP 3.10 TPSA 104.9	✓ Ro5	✓ Clean	`CSc1ccccc1Nc1nc(N2CC(CN)C2)nc2c(NCC3CC3)ncnc12`
CHEMBL2063929	P50053	7.52	519.7 Da LogP 3.92 TPSA 85.3	1 viol.	✓ Clean	`CSc1ccccc1Nc1nc(N2CCC(N3CCN(C)CC3)CC2)nc2c(NCC3…`
CHEMBL5882417	P50053	7.52	366.3 Da LogP 2.79 TPSA 90.1	✓ Ro5	✓ Clean	`N#Cc1c(C2CCC2)nc(N2C[C@@H]3[C@@H](CC(=O)O)[C@@H…`
CHEMBL6004573	P50053	7.52	365.4 Da LogP 3.40 TPSA 77.2	✓ Ro5	✓ Clean	`N#Cc1c(C(F)(F)F)cc(N2CC3C(CC(=O)O)C3C2)nc1C1CCC1`
CHEMBL5833850	P50053	7.48	368.4 Da LogP 1.45 TPSA 89.8	✓ Ro5	✓ Clean	`Cc1c(C(F)F)nc(N2C[C@@H](O)[C@@H]2C)nc1N1CC2C(CC…`

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
ZINC105469665	1.000	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)CP(=O…`
ZINC1083805679	1.000	356.3 Da LogP 2.25 TPSA 69.6	✓ Ro5	✓ Clean	`C[C@H]1CCN1c1nc(N2C[C@H]3[C@H](CC(=O)O)[C@H]3C2…`
ZINC13527614	1.000	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)CP(=O)…`
ZINC161377	1.000	230.3 Da LogP 2.05 TPSA 67.6	✓ Ro5	✓ Clean	`CSc1nn(-c2ccccc2)c(N)c1C#N`
ZINC1772572767	1.000	372.3 Da LogP 0.47 TPSA 103.8	✓ Ro5	✓ Clean	`C[C@]1(O)CCN(c2nc(N3C[C@H](O)[C@@H](O)C3)cc(C(F…`
ZINC219330894	1.000	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	1.000	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	1.000	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	1.000	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	1.000	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=O…`
ZINC8873813	1.000	214.1 Da LogP 1.94 TPSA 45.8	✓ Ro5	✓ Clean	`O=c1[nH]c2ccccc2nc1C(F)(F)F`
ZINC12360002	0.870	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	0.870	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	0.870	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	0.870	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	0.870	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	0.870	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019	0.870	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	0.870	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.870	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	0.870	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC4096224	0.849	346.2 Da LogP -1.90 TPSA 191.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](N)(=O)O)[C@@…`
ZINC1857790149	0.815	370.4 Da LogP 2.34 TPSA 58.6	✓ Ro5	✓ Clean	`COC(=O)C[C@H]1[C@@H]2CN(c3cc(C(F)(F)F)nc(N4CC[C…`
ZINC13518964	0.811	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1532515	0.811	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	0.811	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC1842158	0.811	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	0.811	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC2086896917	0.811	371.3 Da LogP 1.02 TPSA 103.8	✓ Ro5	✓ Clean	`C[C@]1(O)CCN(c2nc(N3C[C](O)[C@@H](O)C3)cc(C(F)(…`
ZINC2126310	0.811	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3201891	0.811	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3201893	0.811	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3830180	0.811	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3860156	0.811	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3977897	0.811	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	0.811	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	0.811	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](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)(…`
ZINC105372833	0.796	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	0.796	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	0.796	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
ZINC204538551	0.796	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
ZINC12503850	0.776	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	0.776	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	0.776	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	0.776	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OS(=O…`
ZINC72316202	0.766	422.6 Da LogP 3.12 TPSA 90.9	✓ Ro5	✓ Clean	`CSc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12`
ZINC19827522	0.763	218.3 Da LogP 0.68 TPSA 75.2	✓ Ro5	✓ Clean	`Cc1cc(N)nc(N2CCOCC2)c1C#N`
ZINC3832706	0.758	264.2 Da LogP 2.58 TPSA 45.8	✓ Ro5	✓ Clean	`O=c1[nH]c2ccccc2nc1C(F)(F)C(F)(F)F`
ZINC31475423	0.750	434.3 Da LogP -2.99 TPSA 238.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)(O)OC(=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.