Protein profile

PA4789

hypothetical protein

Genome: NC_002516.2

Gene: PA4789 Structure source: AlphaFold UniProt Q9HV19

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Amino acids 101

Annotations 2

Features 10

PDB binders 0

Druggability 0.639

Overview

Basic information about this protein and its source genome.

Accession: PA4789
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA4789
Status: annotated
Amino acids: 101
Structure source: AlphaFold

GO:0047429 Catalysis of the reaction: a nucleoside triphosphate + H2O = a nucleotide + H+ + diphosphate. GO:0009143 The chemical reactions and pathways resulting in the breakdown of a nucleoside triphosphate, a compound consisting of a nucleobase linked to a deoxyribose or ribose sugar esterified with triphosphate on the sugar.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 36.458
Human E-value: 1.29e-11
Gut microbiome off-target: hit
Essential (DEG): N
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 0.639

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0047429 Catalysis of the reaction: a nucleoside triphosphate + H2O = a nucleotide + H+ + diphosphate.
GO:0009143 The chemical reactions and pathways resulting in the breakdown of a nucleoside triphosphate, a compound consisting of a nucleobase linked to a deoxyribose or ribose sugar esterified with triphosphate on the sugar.

Sequence Features

Domain/signature hits from InterPro and related databases.

10 records

Show feature table

Start	End	DB	Term	Name
1	101	PIRSF	PIRSF029826	UCP029826_pph
1	101	InterPro	IPR025984	dCTP pyrophosphatase 1
1	101	FunFam	G3DSA:1.10.287.1080:FF:000007	Nucleotide pyrophosphohydrolase
1	99	PANTHER	PTHR46523	DCTP PYROPHOSPHATASE 1
31	94	Pfam	PF12643	MazG-like family
31	94	InterPro	IPR025984	dCTP pyrophosphatase 1
1	99	SUPERFAMILY	SSF101386	all-alpha NTP pyrophosphatases
7	94	CDD	cd11537	NTP-PPase_RS21-C6_like
7	94	InterPro	IPR025984	dCTP pyrophosphatase 1
1	101	Gene3D	G3DSA:1.10.287.1080	-

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 + 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 PA4789	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				0.639
3				0.54

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.

150 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.

No PDB ligands found through similar proteins.

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
CHEMBL463763	Q9H773	8.00	360.4 Da LogP 1.10 TPSA 84.1	✓ Ro5	✓ Clean	`CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[…`
CHEMBL1578365	Q9H773	7.72	328.4 Da LogP 3.13 TPSA 74.7	✓ Ro5	✓ Clean	`COc1ccc(-c2nn3c(-c4ccco4)nnc3s2)cc1OC`
CHEMBL3771346	Q9H773	7.72	350.2 Da LogP 4.92 TPSA 61.0	✓ Ro5	✓ Clean	`Cc1ccc(Cn2c(C)nc3c([N+](=O)[O-])c(Cl)c(Cl)cc32)…`
CHEMBL4072033	Q9H773	7.72	492.0 Da LogP 2.94 TPSA 95.5	✓ Ro5	✓ Clean	`Cc1c(Cl)cccc1S(=O)(=O)N1CCN(c2ccc(C(=O)NCc3cccs…`
CHEMBL4065181	Q9H773	7.70	344.4 Da LogP 3.60 TPSA 61.5	✓ Ro5	✓ Clean	`COc1ccc(-c2nn3c(-c4cccs4)nnc3s2)cc1OC`
CHEMBL3771039	Q9H773	7.68	352.2 Da LogP 4.31 TPSA 81.2	✓ Ro5	✓ Clean	`Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1Cc1ccc(O)cc1`
CHEMBL4082508	Q9H773	7.60	490.9 Da LogP 2.10 TPSA 108.4	✓ Ro5	✓ Clean	`O=C(NCc1ccc(F)cc1)c1ccc(N2CCN(S(=O)(=O)c3cccnc3…`
CHEMBL3769835	Q9H773	7.57	406.0 Da LogP 2.86 TPSA 101.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1c(Cl)c(Cl)cc2c1nc(C1CC1)n2Cc1ccc(…`
DWT	Q9H773	7.54	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL3769727	Q9H773	7.47	394.2 Da LogP 4.53 TPSA 87.3	✓ Ro5	✓ Clean	`CC(=O)Oc1ccc(Cn2c(C)nc3c([N+](=O)[O-])c(Cl)c(Cl…`
CHEMBL4060634	Q9H773	7.47	433.9 Da LogP 1.31 TPSA 95.5	✓ Ro5	✓ Clean	`C#CCNC(=O)c1ccc(N2CCN(S(=O)(=O)c3cccc(Cl)c3C)CC…`
CHEMBL4075978	Q9H773	7.44	470.5 Da LogP 1.76 TPSA 108.4	✓ Ro5	✓ Clean	`Cc1ncccc1S(=O)(=O)N1CCN(c2ccc(C(=O)NCc3ccc(F)cc…`
CHEMBL4101470	Q9H773	7.42	452.5 Da LogP 2.65 TPSA 92.7	✓ Ro5	✓ Clean	`Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(C(=O)OCc3ccccc3)n…`
CHEMBL3771227	Q9H773	7.39	366.2 Da LogP 4.62 TPSA 70.2	✓ Ro5	✓ Clean	`COc1ccc(Cn2c(C)nc3c([N+](=O)[O-])c(Cl)c(Cl)cc32…`
CHEMBL4091797	Q9H773	7.39	485.6 Da LogP 0.74 TPSA 116.2	✓ Ro5	✓ Clean	`C#CCOC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccccc3N3CCC(O)…`
CHEMBL3770446	Q9H773	7.34	380.0 Da LogP 2.29 TPSA 101.4	✓ Ro5	✓ Clean	`Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1Cc1cccc(B(O…`
CHEMBL3771237	Q9H773	7.34	380.0 Da LogP 2.29 TPSA 101.4	✓ Ro5	✓ Clean	`Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1Cc1ccc(B(O)…`
CHEMBL3771105	Q9H773	7.33	491.1 Da LogP 2.34 TPSA 116.8	✓ Ro5	✓ Clean	`Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1Cc1ccc(B2OC…`
CHEMBL3769687	Q9H773	7.31	336.2 Da LogP 4.61 TPSA 61.0	✓ Ro5	✓ Clean	`Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1Cc1ccccc1`
CHEMBL4098065	Q9H773	7.29	457.6 Da LogP 2.29 TPSA 95.5	✓ Ro5	✓ Clean	`Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(C(=O)NCc3cccs3)nn…`
CHEMBL3771138	Q9H773	7.24	325.4 Da LogP 3.93 TPSA 70.2	✓ Ro5	✓ Clean	`COc1ccc(Cn2c(C)nc3c([N+](=O)[O-])c(C)c(C)cc32)c…`
CHEMBL4061657	Q9H773	7.19	469.5 Da LogP 2.37 TPSA 95.5	✓ Ro5	✓ Clean	`Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(C(=O)NCc3ccc(F)cc…`
CHEMBL3769653	Q9H773	7.14	380.2 Da LogP 4.31 TPSA 98.3	✓ Ro5	✓ Clean	`Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1Cc1ccc(C(=O…`
CHEMBL3770789	Q9H773	7.13	386.2 Da LogP 3.80 TPSA 95.1	✓ Ro5	✓ Clean	`Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1S(=O)(=O)c1…`
CHEMBL3770659	Q9H773	7.12	402.2 Da LogP 4.79 TPSA 78.8	✓ Ro5	✓ Clean	`Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1Cc1ccc(-n2c…`
CHEMBL1519124	Q9H773	7.10	339.4 Da LogP 2.93 TPSA 74.4	✓ Ro5	✓ Clean	`COc1ccc(-c2nn3c(-c4ccccn4)nnc3s2)cc1OC`
CHEMBL3770096	Q9H773	7.09	380.0 Da LogP 2.29 TPSA 101.4	✓ Ro5	✓ Clean	`Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1Cc1ccccc1B(…`
CHEMBL3770930	Q9H773	7.07	322.2 Da LogP 4.55 TPSA 61.0	✓ Ro5	✓ Clean	`Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1-c1ccccc1`
CHEMBL3770403	Q9H773	7.02	350.2 Da LogP 4.25 TPSA 78.0	✓ Ro5	✓ Clean	`Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1C(=O)c1cccc…`
CHEMBL3770808	Q9H773	7.02	394.2 Da LogP 4.39 TPSA 87.3	✓ Ro5	✓ Clean	`COC(=O)c1ccc(Cn2c(C)nc3c([N+](=O)[O-])c(Cl)c(Cl…`
CHEMBL4065981	Q9H773	7.02	329.4 Da LogP 4.07 TPSA 56.0	✓ Ro5	✓ Clean	`c1ccc(-c2nnc3sc(-c4ccc5ccccc5c4)nn23)nc1`
CHEMBL3770193	Q9H773	6.88	364.2 Da LogP 4.42 TPSA 78.0	✓ Ro5	✓ Clean	`Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1Cc1ccc(C=O)…`
CHEMBL4078660	Q9H773	6.84	328.4 Da LogP 4.05 TPSA 56.2	✓ Ro5	✓ Clean	`c1coc(-c2nnc3sc(-c4csc5c4CCCC5)nn23)c1`
CHEMBL4086793	Q9H773	6.79	358.2 Da LogP 3.68 TPSA 56.0	✓ Ro5	✓ Clean	`Brc1ccc(-c2nn3c(-c4ccccn4)nnc3s2)cc1`
CHEMBL3770701	Q9H773	6.78	361.2 Da LogP 4.48 TPSA 84.8	✓ Ro5	✓ Clean	`Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1Cc1ccc(C#N)…`
CHEMBL4065129	Q9H773	6.77	451.6 Da LogP 2.23 TPSA 95.5	✓ Ro5	✓ Clean	`Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(C(=O)NCc3ccccc3)n…`
CHEMBL4086506	Q9H773	6.77	286.3 Da LogP 2.37 TPSA 68.9	✓ Ro5	✓ Clean	`c1csc(-c2nnc3sc(-c4cnccn4)nn23)c1`
CHEMBL4065061	Q9H773	6.75	319.3 Da LogP 3.66 TPSA 69.1	✓ Ro5	✓ Clean	`c1coc(-c2nnc3sc(-c4ccc5ccccc5n4)nn23)c1`
CHEMBL3770766	Q9H773	6.73	371.6 Da LogP 4.66 TPSA 73.8	✓ Ro5	✓ Clean	`Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1Cc1ccc(Cl)n…`
CHEMBL3770307	Q9H773	6.72	368.2 Da LogP 4.14 TPSA 89.6	✓ Ro5	✓ Clean	`Cc1n[nH]c(C)c1CCn1c(C)nc2c([N+](=O)[O-])c(Cl)c(…`
CHEMBL4060941	Q9H773	6.72	315.8 Da LogP 3.91 TPSA 50.2	✓ Ro5	✓ Clean	`CCCc1c(C)[nH]c2c(-c3ccc(Cl)cc3)c(C)nn2c1=O`
CHEMBL4095068	Q9H773	6.72	323.3 Da LogP 2.64 TPSA 74.4	✓ Ro5	✓ Clean	`c1ccc(-c2nnc3sc(-c4ccc5c(c4)OCO5)nn23)nc1`
CHEMBL4062129	Q9H773	6.70	337.4 Da LogP 1.65 TPSA 77.1	✓ Ro5	✓ Clean	`Cc1ccc(Cn2c(C)c(C)n3c4c(=O)[nH]c(=O)n(C)c4nc23)…`
CHEMBL3771117	Q9H773	6.69	394.0 Da LogP 2.48 TPSA 101.4	✓ Ro5	✓ Clean	`Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1CCc1ccc(B(O…`
CHEMBL3771148	Q9H773	6.69	365.1 Da LogP 1.69 TPSA 101.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc2c1nc(C(F)(F)F)n2Cc1ccc(B(O)O…`
CHEMBL4102676	Q9H773	6.69	329.4 Da LogP 4.07 TPSA 56.0	✓ Ro5	✓ Clean	`c1ccc(-c2nnc3sc(-c4cccc5ccccc45)nn23)nc1`
CHEMBL4104690	Q9H773	6.69	313.8 Da LogP 3.57 TPSA 56.0	✓ Ro5	✓ Clean	`Clc1ccc(-c2nn3c(-c4ccccn4)nnc3s2)cc1`
CHEMBL4066177	Q9H773	6.68	326.4 Da LogP 3.67 TPSA 52.3	✓ Ro5	✓ Clean	`COc1ccc(-c2nn3c(-c4ccccc4F)nnc3s2)cc1`
CHEMBL4069727	Q9H773	6.66	353.8 Da LogP 4.16 TPSA 56.0	✓ Ro5	✓ Clean	`Clc1ccc(/C=C/Cc2nn3c(-c4ccccn4)nnc3s2)cc1`
CHEMBL4087381	Q9H773	6.64	307.4 Da LogP 3.53 TPSA 56.0	✓ Ro5	✓ Clean	`Cc1ccc(-c2nn3c(-c4ccccn4)nnc3s2)cc1C`
CHEMBL4078004	Q9H773	6.63	280.3 Da LogP 2.31 TPSA 68.9	✓ Ro5	✓ Clean	`c1ccc(-c2nnc3sc(-c4cccnc4)nn23)nc1`
CHEMBL2315104	Q9H773	6.62	469.5 Da LogP 3.39 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)…`
CHEMBL3770961	Q9H773	6.62	357.2 Da LogP 4.37 TPSA 73.8	✓ Ro5	✓ Clean	`Cc1nc(Cn2c(C)nc3c([N+](=O)[O-])c(Cl)c(Cl)cc32)c…`
CHEMBL4075215	Q9H773	6.62	300.4 Da LogP 4.47 TPSA 53.1	✓ Ro5	✓ Clean	`Cc1cc(N/N=C/c2c[nH]c3ccccc23)nc2ccccc12`
CHEMBL3769502	Q9H773	6.61	335.0 Da LogP 2.38 TPSA 58.3	✓ Ro5	✓ Clean	`Cc1nc2cc(Cl)c(Cl)cc2n1Cc1ccc(B(O)O)cc1`
CHEMBL3771173	Q9H773	6.60	309.4 Da LogP 4.48 TPSA 61.0	✓ Ro5	✓ Clean	`Cc1cc2c(nc(C)n2C(C)c2ccccc2)c([N+](=O)[O-])c1C`
CHEMBL4086571	Q9H773	6.60	505.5 Da LogP 2.94 TPSA 95.5	1 viol.	✓ Clean	`O=C(NCc1ccccc1)c1ccc(N2CCN(S(=O)(=O)c3ccccc3C(F…`
CHEMBL4092758	Q9H773	6.59	468.6 Da LogP 3.25 TPSA 83.5	✓ Ro5	✓ Clean	`Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(C(=O)CCc3ccc(F)cc…`
CHEMBL4080038	Q9H773	6.58	536.7 Da LogP 1.88 TPSA 119.0	1 viol.	✓ Clean	`O=C(NCc1ccccc1)c1ccc(N2CCN(S(=O)(=O)c3ccccc3N3C…`
CHEMBL4083779	Q9H773	6.57	313.8 Da LogP 3.57 TPSA 56.0	✓ Ro5	✓ Clean	`Clc1cccc(-c2nn3c(-c4ccccn4)nnc3s2)c1`
CHEMBL4084880	Q9H773	6.56	339.4 Da LogP 2.93 TPSA 74.4	✓ Ro5	✓ Clean	`COc1cc(OC)cc(-c2nn3c(-c4ccccn4)nnc3s2)c1`
CHEMBL4094521	Q9H773	6.56	322.4 Da LogP 2.98 TPSA 59.2	✓ Ro5	✓ Clean	`CN(C)c1cccc(-c2nn3c(-c4ccccn4)nnc3s2)c1`
CHEMBL4080636	Q9H773	6.55	420.9 Da LogP 4.50 TPSA 64.2	✓ Ro5	✓ Clean	`Cn1c(-c2ccc(CN3CCCC3)cc2)nc2onc(-c3ccccc3Cl)c2c…`
CHEMBL4093754	Q9H773	6.55	309.4 Da LogP 2.92 TPSA 65.2	✓ Ro5	✓ Clean	`COc1ccc(-c2nn3c(-c4ccccn4)nnc3s2)cc1`
CHEMBL4079502	Q9H773	6.54	322.4 Da LogP 2.98 TPSA 59.2	✓ Ro5	✓ Clean	`CN(C)c1ccc(-c2nn3c(-c4ccccn4)nnc3s2)cc1`
CHEMBL4102265	Q9H773	6.50	344.4 Da LogP 3.77 TPSA 68.9	✓ Ro5	✓ Clean	`Cc1cc(-c2nn3c(-c4ccccn4)nnc3s2)c2ccccc2n1`
CHEMBL3770506	Q9H773	6.48	401.3 Da LogP 5.40 TPSA 65.9	1 viol.	✓ Clean	`Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1Cc1ccc(-n2c…`
CHEMBL4078943	Q9H773	6.48	297.3 Da LogP 3.05 TPSA 56.0	✓ Ro5	✓ Clean	`Fc1ccc(-c2nn3c(-c4ccccn4)nnc3s2)cc1`
CHEMBL4105109	Q9H773	6.48	358.2 Da LogP 3.68 TPSA 56.0	✓ Ro5	✓ Clean	`Brc1ccccc1-c1nn2c(-c3ccccn3)nnc2s1`
CHEMBL4069309	Q9H773	6.46	455.5 Da LogP 2.06 TPSA 95.5	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)c1ccc(N2CCN(S(=O)(=O)c3ccccc3F)C…`
CHEMBL4073645	Q9H773	6.46	317.4 Da LogP 3.44 TPSA 69.1	✓ Ro5	✓ Clean	`CCc1noc(C)c1-c1nn2c(-c3cccs3)nnc2s1`
CHEMBL4078416	Q9H773	6.45	297.3 Da LogP 3.05 TPSA 56.0	✓ Ro5	✓ Clean	`Fc1cccc(-c2nn3c(-c4ccccn4)nnc3s2)c1`
CHEMBL4075933	Q9H773	6.44	337.8 Da LogP 3.95 TPSA 69.6	✓ Ro5	✓ Clean	`Cc1c(-c2nnc(-c3ccccc3Cl)o2)nnn1-c1ccccc1`
CHEMBL4096363	Q9H773	6.43	314.4 Da LogP 4.48 TPSA 42.2	✓ Ro5	✓ Clean	`Cc1cc(N/N=C/c2cn(C)c3ccccc23)nc2ccccc12`
CHEMBL4096415	Q9H773	6.43	355.2 Da LogP 4.28 TPSA 34.9	✓ Ro5	✓ Clean	`Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1cccc(Br)c1`
CHEMBL4096958	Q9H773	6.40	319.3 Da LogP 3.66 TPSA 69.1	✓ Ro5	✓ Clean	`c1ccc(-c2nnc3sc(-c4cc5ccccc5o4)nn23)nc1`
CHEMBL4061591	Q9H773	6.39	296.3 Da LogP 3.66 TPSA 43.1	✓ Ro5	✓ Clean	`Fc1ccccc1-c1nnc2sc(-c3ccccc3)nn12`
CHEMBL1503522	Q9H773	6.38	348.2 Da LogP 4.22 TPSA 56.0	✓ Ro5	✓ Clean	`Clc1ccc(-c2nn3c(-c4ccccn4)nnc3s2)c(Cl)c1`
CHEMBL1557876	Q9H773	6.36	313.8 Da LogP 3.57 TPSA 56.0	✓ Ro5	✓ Clean	`Clc1ccccc1-c1nn2c(-c3ccccn3)nnc2s1`
CHEMBL4067050	Q9H773	6.35	293.4 Da LogP 3.22 TPSA 56.0	✓ Ro5	✓ Clean	`Cc1cccc(-c2nn3c(-c4ccccn4)nnc3s2)c1`
CHEMBL4083368	Q9H773	6.35	323.4 Da LogP 3.31 TPSA 65.2	✓ Ro5	✓ Clean	`CCOc1ccc(-c2nn3c(-c4ccccn4)nnc3s2)cc1`
CHEMBL4089123	Q9H773	6.35	295.4 Da LogP 3.65 TPSA 50.2	✓ Ro5	✓ Clean	`CCCCc1c(C)[nH]c2c(-c3ccccc3)c(C)nn2c1=O`
CHEMBL4062600	Q9H773	6.34	309.4 Da LogP 3.10 TPSA 69.1	✓ Ro5	✓ Clean	`C(=C/c1cccnc1)\Cc1nn2c(-c3ccco3)nnc2s1`
CHEMBL4101350	Q9H773	6.33	293.4 Da LogP 3.22 TPSA 56.0	✓ Ro5	✓ Clean	`Cc1ccc(-c2nn3c(-c4ccccn4)nnc3s2)cc1`
CHEMBL4064801	Q9H773	6.30	405.2 Da LogP 3.52 TPSA 56.0	✓ Ro5	✓ Clean	`Ic1ccccc1-c1nn2c(-c3ccccn3)nnc2s1`
CHEMBL4090348	Q9H773	6.30	480.6 Da LogP 1.98 TPSA 98.7	✓ Ro5	✓ Clean	`CN(C)c1ccccc1S(=O)(=O)N1CCN(c2ccc(C(=O)NCc3cccc…`
CHEMBL4102312	Q9H773	6.30	293.4 Da LogP 3.22 TPSA 56.0	✓ Ro5	✓ Clean	`Cc1ccccc1-c1nn2c(-c3ccccn3)nnc2s1`
CHEMBL1223844	Q9H773	6.28	365.5 Da LogP 3.18 TPSA 56.1	✓ Ro5	Alert	`O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C\c1ccc(O)cc1`
CHEMBL3770101	Q9H773	6.28	347.1 Da LogP 1.26 TPSA 101.4	✓ Ro5	✓ Clean	`Cc1nc2c([N+](=O)[O-])c(F)c(F)cc2n1Cc1ccc(B(O)O)…`
CHEMBL4084024	Q9H773	6.28	450.6 Da LogP 3.16 TPSA 92.3	✓ Ro5	✓ Clean	`Cc1ccccc1S(=O)(=O)C1CCN(c2ccc(C(=O)NCc3ccccc3)n…`
CHEMBL2359616	Q9H773	6.26	359.5 Da LogP 1.95 TPSA 65.3	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c1nnc(SCCN3CCOCC3)nc1n2C`
CHEMBL4064390	Q9H773	6.25	319.4 Da LogP 3.50 TPSA 56.0	✓ Ro5	✓ Clean	`C(=C/c1cccnc1)\Cc1nn2c(-c3ccccc3)nnc2s1`
CHEMBL4061348	Q9H773	6.24	339.4 Da LogP 3.20 TPSA 63.5	✓ Ro5	✓ Clean	`Cc1ccccc1C(=O)Nc1cnc2sc3c(n2c1=O)CCCC3`
CHEMBL494089	Q9H773	6.24	425.5 Da LogP 1.58 TPSA 137.1	✓ Ro5	✓ Clean	`CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CC…`
CHEMBL3310815	Q9H773	6.23	268.3 Da LogP 3.11 TPSA 56.2	✓ Ro5	✓ Clean	`c1ccc(-c2nn3c(-c4ccco4)nnc3s2)cc1`
CHEMBL4066911	Q9H773	6.22	273.7 Da LogP 2.96 TPSA 50.2	✓ Ro5	✓ Clean	`Cc1nn2c(=O)c(Cl)c(C)[nH]c2c1-c1ccccc1`
CHEMBL4101775	Q9H773	6.22	358.2 Da LogP 3.68 TPSA 56.0	✓ Ro5	✓ Clean	`Brc1cccc(-c2nn3c(-c4ccccn4)nnc3s2)c1`
CHEMBL4076147	Q9H773	6.21	301.8 Da LogP 3.32 TPSA 55.1	✓ Ro5	✓ Clean	`Cc1ccccc1CNc1nc2nc(C)c(Cl)c(C)n2n1`
CHEMBL4084010	Q9H773	6.21	279.3 Da LogP 2.91 TPSA 56.0	✓ Ro5	✓ Clean	`c1ccc(-c2nn3c(-c4ccccn4)nnc3s2)cc1`
CHEMBL4062089	Q9H773	6.18	424.9 Da LogP 2.86 TPSA 67.7	✓ Ro5	✓ Clean	`COc1ccccc1C(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)…`

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
ZINC10312391	1.000	329.4 Da LogP 4.07 TPSA 56.0	✓ Ro5	✓ Clean	`c1ccc(-c2nnc3sc(-c4cccc5ccccc45)nn23)nc1`
ZINC1078360	1.000	301.8 Da LogP 3.32 TPSA 55.1	✓ Ro5	✓ Clean	`Cc1ccccc1CNc1nc2nc(C)c(Cl)c(C)n2n1`
ZINC12274029	1.000	337.8 Da LogP 3.95 TPSA 69.6	✓ Ro5	✓ Clean	`Cc1c(-c2nnc(-c3ccccc3Cl)o2)nnn1-c1ccccc1`
ZINC13536784	1.000	365.5 Da LogP 3.18 TPSA 56.1	✓ Ro5	Alert	`O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C/c1ccc(O)cc1`
ZINC13729901	1.000	317.4 Da LogP 3.44 TPSA 69.1	✓ Ro5	✓ Clean	`CCc1noc(C)c1-c1nn2c(-c3cccs3)nnc2s1`
ZINC14165279	1.000	283.3 Da LogP 1.67 TPSA 82.3	✓ Ro5	✓ Clean	`CCOC(=O)c1cn2nc(-c3cccnc3)nc2nc1C`
ZINC1569992303	1.000	360.4 Da LogP 1.10 TPSA 84.1	✓ Ro5	✓ Clean	`CC(C)[C@]12O[C@@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C…`
ZINC1569992304	1.000	360.4 Da LogP 1.10 TPSA 84.1	✓ Ro5	✓ Clean	`CC(C)[C@]12O[C@@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C…`
ZINC1569992305	1.000	360.4 Da LogP 1.10 TPSA 84.1	✓ Ro5	✓ Clean	`CC(C)[C@]12O[C@@H]1[C@@H]1O[C@@]13[C@]1(C)CCC4=…`
ZINC1569992306	1.000	360.4 Da LogP 1.10 TPSA 84.1	✓ Ro5	✓ Clean	`CC(C)[C@]12O[C@@H]1[C@@H]1O[C@@]13[C@]1(C)CCC4=…`
ZINC16649873	1.000	343.4 Da LogP 4.17 TPSA 69.6	✓ Ro5	✓ Clean	`Cc1ccc(-n2nnc(-c3nnc(-c4ccccc4)o3)c2C2CC2)cc1`
ZINC2053497262	1.000	365.5 Da LogP 3.18 TPSA 56.1	✓ Ro5	Alert	`O=C1N=C(N2CCN(c3ccccc3)CC2)SC1=Cc1ccc(O)cc1`
ZINC20622043	1.000	359.5 Da LogP 1.95 TPSA 65.3	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c1nnc(SCCN3CCOCC3)nc1n2C`
ZINC243845	1.000	341.5 Da LogP 3.58 TPSA 46.8	✓ Ro5	✓ Clean	`CCn1c2ccccc2c2nnc(SCCN3CCCCC3)nc21`
ZINC254530652	1.000	300.4 Da LogP 4.47 TPSA 53.1	✓ Ro5	✓ Clean	`Cc1cc(NN=Cc2c[nH]c3ccccc23)nc2ccccc12`
ZINC257404066	1.000	360.4 Da LogP 1.10 TPSA 84.1	✓ Ro5	✓ Clean	`CC(C)[C@]12O[C@@H]1[C@@H]1O[C@@]13[C@]1(O[C@H]1…`
ZINC257404067	1.000	360.4 Da LogP 1.10 TPSA 84.1	✓ Ro5	✓ Clean	`CC(C)[C@]12O[C@@H]1[C@@H]1O[C@]13[C@]1(C)CCC4=C…`
ZINC257404068	1.000	360.4 Da LogP 1.10 TPSA 84.1	✓ Ro5	✓ Clean	`CC(C)[C@]12O[C@@H]1[C@@H]1O[C@@]13[C@]1(O[C@H]1…`
ZINC257404069	1.000	360.4 Da LogP 1.10 TPSA 84.1	✓ Ro5	✓ Clean	`CC(C)[C@]12O[C@@H]1[C@@H]1O[C@]13[C@]1(C)CCC4=C…`
ZINC34285211	1.000	425.5 Da LogP 1.58 TPSA 137.1	✓ Ro5	✓ Clean	`CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CC…`
ZINC34894468	1.000	425.5 Da LogP 1.58 TPSA 137.1	✓ Ro5	✓ Clean	`CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@@H]3C…`
ZINC4326719	1.000	328.4 Da LogP 3.13 TPSA 74.7	✓ Ro5	✓ Clean	`COc1ccc(-c2nn3c(-c4ccco4)nnc3s2)cc1OC`
ZINC4511882	1.000	286.3 Da LogP 2.37 TPSA 68.9	✓ Ro5	✓ Clean	`c1csc(-c2nnc3sc(-c4cnccn4)nn23)c1`
ZINC4703632	1.000	368.4 Da LogP 3.30 TPSA 78.7	✓ Ro5	✓ Clean	`CCNc1cc(N2CCN(C(=O)c3ccccc3C)CC2)ccc1[N+](=O)[O…`
ZINC4750897	1.000	314.4 Da LogP 4.78 TPSA 53.1	✓ Ro5	✓ Clean	`Cc1ccc2cc(C)c(N/N=C/c3c[nH]c4ccccc34)nc2c1`
ZINC4855623	1.000	326.4 Da LogP 3.67 TPSA 52.3	✓ Ro5	✓ Clean	`COc1ccc(-c2nn3c(-c4ccccc4F)nnc3s2)cc1`
ZINC4982324	1.000	300.4 Da LogP 4.47 TPSA 53.1	✓ Ro5	✓ Clean	`Cc1cc(N/N=C/c2c[nH]c3ccccc23)nc2ccccc12`
ZINC4992891	1.000	312.4 Da LogP 3.24 TPSA 60.2	✓ Ro5	✓ Clean	`CC(=O)c1cnc2nc(SCc3ccccc3C)nn2c1C`
ZINC531228	1.000	339.4 Da LogP 2.93 TPSA 74.4	✓ Ro5	✓ Clean	`COc1ccc(-c2nn3c(-c4ccccn4)nnc3s2)cc1OC`
ZINC60292553	1.000	360.4 Da LogP 1.10 TPSA 84.1	✓ Ro5	✓ Clean	`CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=…`
ZINC620047	1.000	328.4 Da LogP 4.05 TPSA 56.2	✓ Ro5	✓ Clean	`c1coc(-c2nnc3sc(-c4csc5c4CCCC5)nn23)c1`
ZINC6494065	1.000	255.3 Da LogP 0.13 TPSA 75.5	✓ Ro5	✓ Clean	`O=C(CSc1nccc(O)n1)N1CCOCC1`
ZINC6668726	1.000	319.3 Da LogP 3.66 TPSA 69.1	✓ Ro5	✓ Clean	`c1coc(-c2nnc3sc(-c4ccc5ccccc5n4)nn23)c1`
ZINC766489	1.000	355.2 Da LogP 4.28 TPSA 34.9	✓ Ro5	✓ Clean	`Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1cccc(Br)c1`
ZINC8234271	1.000	360.4 Da LogP 1.10 TPSA 84.1	✓ Ro5	✓ Clean	`CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=…`
ZINC8656822	1.000	337.4 Da LogP 1.65 TPSA 77.1	✓ Ro5	✓ Clean	`Cc1ccc(Cn2c(C)c(C)n3c4c(=O)[nH]c(=O)n(C)c4nc23)…`
ZINC9029129	1.000	339.4 Da LogP 3.20 TPSA 63.5	✓ Ro5	✓ Clean	`Cc1ccccc1C(=O)Nc1cnc2sc3c(n2c1=O)CCCC3`
ZINC9088399	1.000	315.8 Da LogP 3.91 TPSA 50.2	✓ Ro5	✓ Clean	`CCCc1c(C)[nH]c2c(-c3ccc(Cl)cc3)c(C)nn2c1=O`
ZINC91358826	1.000	273.7 Da LogP 2.96 TPSA 50.2	✓ Ro5	✓ Clean	`Cc1nn2c(=O)c(Cl)c(C)[nH]c2c1-c1ccccc1`
ZINC941931	1.000	365.5 Da LogP 3.18 TPSA 56.1	✓ Ro5	Alert	`O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C\c1ccc(O)cc1`
ZINC18240867	0.889	329.8 Da LogP 4.30 TPSA 50.2	✓ Ro5	✓ Clean	`CCCCc1c(C)[nH]c2c(-c3ccc(Cl)cc3)c(C)nn2c1=O`
ZINC714700	0.860	355.5 Da LogP 3.97 TPSA 46.8	✓ Ro5	✓ Clean	`CCCn1c2ccccc2c2nnc(SCCN3CCCCC3)nc21`
ZINC2378961	0.854	369.4 Da LogP 2.94 TPSA 83.7	✓ Ro5	✓ Clean	`COc1cc(-c2nn3c(-c4ccccn4)nnc3s2)cc(OC)c1OC`
ZINC2415103	0.854	358.4 Da LogP 3.14 TPSA 83.9	✓ Ro5	✓ Clean	`COc1cc(-c2nn3c(-c4ccco4)nnc3s2)cc(OC)c1OC`
ZINC133254	0.854	349.5 Da LogP 3.48 TPSA 35.9	✓ Ro5	Alert	`O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C/c1ccccc1`
ZINC133258	0.854	349.5 Da LogP 3.48 TPSA 35.9	✓ Ro5	Alert	`O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C\c1ccccc1`
ZINC22077464	0.850	492.6 Da LogP 3.36 TPSA 105.8	✓ Ro5	Alert	`O=C1N=C(N2CCN(C3=NC(=O)/C(=C\c4ccc(O)cc4)S3)CC2…`
ZINC2869876	0.850	492.6 Da LogP 3.36 TPSA 105.8	✓ Ro5	Alert	`O=C1N=C(N2CCN(C3=NC(=O)/C(=C/c4ccc(O)cc4)S3)CC2…`
ZINC6975049	0.850	492.6 Da LogP 3.36 TPSA 105.8	✓ Ro5	Alert	`O=C1N=C(N2CCN(C3=NC(=O)/C(=C\c4ccc(O)cc4)S3)CC2…`
ZINC5350459	0.844	326.4 Da LogP 3.67 TPSA 52.3	✓ Ro5	✓ Clean	`COc1ccc(-c2nnc3sc(-c4ccccc4F)nn23)cc1`

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.