Protein profile

PA0074

serine/threonine protein kinase PpkA

Genome: NC_002516.2

Gene: PA0074 ppkA Structure source: AlphaFold UniProt Q9I758

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Amino acids 1032

Annotations 6

Features 36

PDB binders 17

Druggability 0.778

Overview

Basic information about this protein and its source genome.

Accession: PA0074
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA0074 ppkA
Status: annotated
Amino acids: 1032
Structure source: AlphaFold

2.7.11.1

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0004674 Catalysis of the reactions: ATP + protein serine = ADP + protein serine phosphate, and ATP + protein threonine = ADP + protein threonine phosphate. GO:0050714 Any process that activates or increases the frequency, rate or extent of the controlled release of a protein from a cell. GO:0004672 Catalysis of the phosphorylation of an amino acid residue in a protein, usually according to the reaction: a protein + ATP = a phosphoprotein + ADP. GO:0006468 The process of introducing a phosphate group on to a protein.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 39.437
Human E-value: 1.02e-20
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Periplasmic

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 0.778

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MDIELPGFDIERELGEGAMATVYLATQRSLQRKVALKVMAAALAADPSFAERFLREGRTLARLSHPNTVTIHDIGNVGSCYYMAMEYLPNGTLKERIQQGLDPEQGLAYVRQVAAALGYAHSQGLVHRDVKPANILFRADGTAVLSDFGIAKSIEDNTQFTQVGFAVGTPSYMSPEQARGQEIDGRADLYALGVVLYEILTGKLPYNGKDSLSTALAHLTEPLPELPIEQGRYQDILRQLLAKDPAERFPTAGALIAALDRLAPSALEATQIRPLATPQGSPRASNPPPAEPAPLPPADLGGLQPVSIQLPPVTPSAGGATPPPPPPSQAAKPPSPPPPPLPPAKPRAGGSRTPLIAAAAAAVLLAIGGGAWWLLGSGDAPSAADPAPLGQTPADKPQQQTPVADAEQDGGERPLLMPGKKTLFQRVLTKPGAAISAEAGGPPRAGAVPAFSVLYVYARKQVGGSPWLRVGASSNGEGDGWLPASAVSDWKQSLVLKFTERSGRAPVMFLNSAEQVERLLGDTRAARDTLTQAVDHKGDPQVVAVEPNDRAIPQDQFYLLPIFDSKESFDADGQPAQLLEVASIDPGGSAAAPQAPGQAGQGGASGAASDTFRTGIVLVVDTSVSMQPYIDRVREVIDGLQRQIGERGDLDKVSFGLVGFRNNTDKTPGLEYVSKTLVPLQPGNDAQRFAELSSQVRATDVSSHSFNEDAFAGIMQAVDEMDWSPYAGRVVLLVTDAGALRKNDPLGRTQMNEAEVRQAALRKGVKIYALHLRTPAGKNNHGYAEQQYRSLTADANPKIADLYIPVAGGEVNAFGNTVKEIGTVFADLVHDAGNRKPQAPRFDAAPSVASKSAAIGYAMQMEFLGRRDPVRAPQVVTAWTADRDLTNPALPAFQVCVLLSKLQLNELQQSLKLIVDAAKRTQTSPKDFFQEIASASAYMSRDPAQLVKGSNLAQSGVLGEYLEGLPYRSKSLNMTQDLWLSLSVAEQQDFIDELESKIRLYETFHNDVANWVRFGDADAGDALYRVPLSTLP

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 5 GO

Enzyme Commission (EC)

2.7.11.1

Gene Ontology (GO)

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0004674 Catalysis of the reactions: ATP + protein serine = ADP + protein serine phosphate, and ATP + protein threonine = ADP + protein threonine phosphate.
GO:0050714 Any process that activates or increases the frequency, rate or extent of the controlled release of a protein from a cell.
GO:0004672 Catalysis of the phosphorylation of an amino acid residue in a protein, usually according to the reaction: a protein + ATP = a phosphoprotein + ADP.
GO:0006468 The process of introducing a phosphate group on to a protein.

Sequence Features

Domain/signature hits from InterPro and related databases.

36 records

Show feature table

Start	End	DB	Term	Name
355	375	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
615	793	SUPERFAMILY	SSF53300	vWA-like
615	793	InterPro	IPR036465	von Willebrand factor A-like domain superfamily
616	780	Pfam	PF00092	von Willebrand factor type A domain
616	780	InterPro	IPR002035	von Willebrand factor, type A
8	263	SMART	SM00220	serkin_6
8	263	InterPro	IPR000719	Protein kinase domain
614	769	Gene3D	G3DSA:3.40.50.410	von Willebrand factor, type A domain
614	769	InterPro	IPR036465	von Willebrand factor A-like domain superfamily
281	299	MobiDBLite	mobidb-lite	consensus disorder prediction
383	411	MobiDBLite	mobidb-lite	consensus disorder prediction
7	261	CDD	cd14014	STKc_PknB_like
1	354	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
376	1032	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
125	137	ProSitePatterns	PS00108	Serine/Threonine protein kinases active-site signature.
125	137	InterPro	IPR008271	Serine/threonine-protein kinase, active site
14	37	ProSitePatterns	PS00107	Protein kinases ATP-binding region signature.
14	37	InterPro	IPR017441	Protein kinase, ATP binding site
5	410	PANTHER	PTHR43289	MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 20-RELATED
583	606	MobiDBLite	mobidb-lite	consensus disorder prediction
270	352	MobiDBLite	mobidb-lite	consensus disorder prediction
8	262	ProSiteProfiles	PS50011	Protein kinase domain profile.
8	262	InterPro	IPR000719	Protein kinase domain
316	347	MobiDBLite	mobidb-lite	consensus disorder prediction
88	274	Gene3D	G3DSA:1.10.510.10	Transferase(Phosphotransferase) domain 1
2	87	Gene3D	G3DSA:3.30.200.20	Phosphorylase Kinase; domain 1
6	339	SUPERFAMILY	SSF56112	Protein kinase-like (PK-like)
6	339	InterPro	IPR011009	Protein kinase-like domain superfamily
89	269	FunFam	G3DSA:1.10.510.10:FF:000021	Serine/threonine protein kinase
9	250	Pfam	PF00069	Protein kinase domain
9	250	InterPro	IPR000719	Protein kinase domain
613	804	SMART	SM00327	VWA_4
613	804	InterPro	IPR002035	von Willebrand factor, type A
616	797	CDD	cd00198	vWFA
615	818	ProSiteProfiles	PS50234	VWFA domain profile.
615	818	InterPro	IPR002035	von Willebrand factor, type A

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 PA0074	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
1				0.778
5				0.271
3				0.215

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.

164 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
0BD	6B2Q	P9WI83	468.5 Da LogP -1.91 TPSA 178.5	2 viol.	✓ Clean	`CC(C)CC(CC(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]…`
ACP	1O6Y	P9WI81	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)…`
AGS	1MRU	P9WI81	523.2 Da LogP -1.51 TPSA 262.1	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
AK1	3D14	P97477	464.5 Da LogP 5.47 TPSA 91.8	1 viol.	✓ Clean	`c1cc(cc(c1)NC(=O)Nc2ncc(s2)CCNc3c4c(ccs4)ncn3)C…`
AK2	3D15	P97477	430.9 Da LogP 5.10 TPSA 91.8	1 viol.	✓ Clean	`c1cc(cc(c1)Cl)NC(=O)Nc2ncc(s2)CCNc3c4c(ccs4)ncn3`
AK3	3D2I	P97477	462.5 Da LogP 4.14 TPSA 109.7	✓ Ro5	✓ Clean	`Cn1c2c(cn1)ncnc2NCCc3cnc(s3)NC(=O)Nc4cccc(c4)C(…`
AK4	3D2K	P97477	472.9 Da LogP 3.32 TPSA 146.9	✓ Ro5	✓ Clean	`c1cc(cc(c1)Cl)NC(=O)Nc2ncc(s2)CCNc3c4c(cnn4CC(=…`
AK5	3DJ5	P97477	502.4 Da LogP 4.20 TPSA 119.2	1 viol.	✓ Clean	`COc1ccc(cc1NC(=O)CCSc2c(c(ncn2)N)Br)C(=O)Nc3ccc…`
AK6	3DJ6	P97477	460.6 Da LogP 5.09 TPSA 96.1	1 viol.	✓ Clean	`COc1ccc(cc1NC(=O)CCSCc2cc3cc[nH]c3nc2)C(=O)Nc4c…`
AK7	3DJ7	P97477	502.3 Da LogP 4.60 TPSA 117.8	1 viol.	✓ Clean	`c1cc(cc(c1)NC(=O)Nc2ncc(s2)CCNc3c(c(ncn3)N)Br)C…`
CJJ	6B2P	P9WI81	396.9 Da LogP 2.85 TPSA 126.6	✓ Ro5	✓ Clean	`c1cc(sc1c2ncc(c(n2)Nc3cc([nH]n3)C4CC4)Cl)S(=O)(…`
FLC	5E12	P9WI81	189.1 Da LogP -5.25 TPSA 140.6	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O`
FXG	3DAJ	P97477	423.5 Da LogP 3.49 TPSA 124.7	✓ Ro5	✓ Clean	`CCCCNC(=O)c1cccc(c1)NC(=O)CCCCCNc2c3c([nH]cn3)n…`
G93	5U94	P9WI81	425.5 Da LogP 1.58 TPSA 137.1	✓ Ro5	✓ Clean	`CCn1c2c(cnc(c2nc1c3c(non3)N)C#CC(C)(C)O)OCC4CCC…`
MIX	2FUM	P9WI81	444.5 Da LogP -0.14 TPSA 163.2	1 viol.	Alert	`c1cc(c2c(c1NCCNCCO)C(=O)c3c(ccc(c3C2=O)O)O)NCCN…`
NHE	3ORO	P9WI81	207.3 Da LogP 0.80 TPSA 66.4	✓ Ro5	✓ Clean	`C1CCC(CC1)NCCS(=O)(=O)O`
XDR	3F69	P9WI81	535.6 Da LogP 5.93 TPSA 95.0	2 viol.	✓ Clean	`CCCCCCOC(=O)[C@]1(C[C@@H]2n3c4ccccc4c5c3c6c(c7c…`

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
A5B	P97477	9.52	518.9 Da LogP 5.75 TPSA 105.9	2 viol.	✓ Clean	`COc1cccc(c1C2=NCc3cnc(nc3-c4c2cc(cc4)Cl)Nc5ccc(…`
CHEMBL494089	P9WI81	8.49	425.5 Da LogP 1.58 TPSA 137.1	✓ Ro5	✓ Clean	`CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CC…`
XIN	P9WI81	8.44	539.6 Da LogP 3.62 TPSA 94.2	1 viol.	✓ Clean	`CN1CCN(CC1)CC(=O)N(C)c2ccc(cc2)N/C(=C\3/c4ccc(c…`
CHEMBL4170479	P9WI81	8.40	362.4 Da LogP 2.20 TPSA 126.7	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(-c2nccc(Nc3cc(C4CC4)[nH]n3)n2)s1`
CHEMBL4173915	P9WI81	8.40	376.5 Da LogP 2.51 TPSA 126.6	✓ Ro5	✓ Clean	`Cc1cnc(-c2ccc(S(N)(=O)=O)s2)nc1Nc1cc(C2CC2)[nH]…`
ZZL	P97477	8.40	476.9 Da LogP 5.87 TPSA 87.5	1 viol.	✓ Clean	`c1cc(c(c(c1)F)C2=NCc3cnc(nc3-c4c2cc(cc4)Cl)Nc5c…`
CHEMBL4177229	P9WI81	8.30	400.9 Da LogP 5.36 TPSA 90.3	1 viol.	✓ Clean	`N#CCc1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3…`
CHEMBL4170653	P9WI81	8.22	440.9 Da LogP 3.94 TPSA 126.7	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(…`
CHEMBL3586473	P97477	8.00	488.9 Da LogP 5.74 TPSA 96.7	1 viol.	✓ Clean	`COc1cccc(F)c1C1=NCc2cnc(Nc3ccc(C(=O)O)cc3)nc2-c…`
CHEMBL4165984	P9WI83	7.96	387.5 Da LogP 2.07 TPSA 150.4	✓ Ro5	✓ Clean	`N#Cc1cnc(-c2ccc(S(N)(=O)=O)s2)nc1Nc1cc(C2CC2)[n…`
CHEMBL4162544	P9WI83	7.92	380.4 Da LogP 2.34 TPSA 126.7	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(-c2ncc(F)c(Nc3cc(C4CC4)[nH]n3)n…`
CHEMBL4177445	P9WI81	7.89	390.9 Da LogP 2.79 TPSA 126.7	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)…`
CHEMBL4165949	P9WI81	7.82	404.9 Da LogP 4.39 TPSA 109.6	✓ Ro5	✓ Clean	`NC(=O)c1cccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)c…`
CHEMBL4172982	P9WI81	7.77	390.9 Da LogP 2.79 TPSA 126.7	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3…`
CHEMBL5282194	P9WI81	7.72	458.4 Da LogP 4.57 TPSA 87.4	✓ Ro5	Alert	`CN1CCN(c2ccc(Nc3nccc(-c4cccc([N+](=O)[O-])c4)n3…`
CHEMBL2017736	P9WI81	7.64	428.5 Da LogP 4.11 TPSA 105.5	✓ Ro5	✓ Clean	`CN1CCC(CNc2cc(Nc3cc(C4CC4)[nH]n3)nc(-c3cccc(C#N…`
CHEMBL4162511	P9WI81	7.64	418.9 Da LogP 4.32 TPSA 109.6	✓ Ro5	✓ Clean	`NC(=O)Cc1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)c…`
CHEMBL4170446	P9WI81	7.64	391.9 Da LogP 4.79 TPSA 86.7	✓ Ro5	✓ Clean	`OCc1cccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n…`
CHEMBL4162719	P9WI81	7.62	440.9 Da LogP 3.94 TPSA 126.7	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(C…`
CHEMBL3699142	Q91820	7.60	464.6 Da LogP 4.17 TPSA 73.5	✓ Ro5	✓ Clean	`CCNC(=O)C#Cc1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN(C)…`
CHEMBL468963	P9WI81	7.58	454.5 Da LogP 3.70 TPSA 74.5	✓ Ro5	Alert	`CN1CCN(c2ccc(Nc3nccc(-c4cnn5ncccc45)n3)cc2C(F)(…`
CHEMBL4159344	P9WI81	7.54	404.9 Da LogP 4.39 TPSA 109.6	✓ Ro5	✓ Clean	`NC(=O)c1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)cc…`
CHEMBL5282708	P9WI81	7.52	427.5 Da LogP 4.97 TPSA 44.3	✓ Ro5	Alert	`Cc1ccc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3…`
CHEMBL3586468	P97477	7.48	458.9 Da LogP 5.73 TPSA 87.5	1 viol.	✓ Clean	`O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2ccccc2…`
585	P9WI81	7.47	470.5 Da LogP 3.63 TPSA 128.8	✓ Ro5	✓ Clean	`CC1(C(=O)Nc2c(ccc(n2)Nc3c(cnc(n3)Nc4cc(c(c(c4)O…`
CHEMBL4169382	P9WI81	7.42	400.9 Da LogP 5.36 TPSA 90.3	1 viol.	✓ Clean	`N#CCc1cccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc…`
CHEMBL2017735	P9WI81	7.41	388.5 Da LogP 3.33 TPSA 105.5	✓ Ro5	✓ Clean	`CN(C)CCNc1cc(Nc2cc(C3CC3)[nH]n2)nc(-c2cccc(C#N)…`
CHEMBL2017737	P9WI81	7.40	481.6 Da LogP 3.64 TPSA 115.9	✓ Ro5	✓ Clean	`CN1CCC(CNc2cc(Nc3cc(C4CC4)[nH]n3)nc(-c3cccc(S(C…`
CHEMBL4174082	P9WI81	7.40	352.4 Da LogP 4.51 TPSA 90.3	✓ Ro5	✓ Clean	`N#Cc1cccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)c1`
CHEMBL4166840	P9WI81	7.34	352.4 Da LogP 4.51 TPSA 90.3	✓ Ro5	✓ Clean	`N#Cc1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)cc1`
CHEMBL5283441	P9WI81	7.33	448.9 Da LogP 4.71 TPSA 57.2	✓ Ro5	Alert	`CN1CCN(c2ccc(Nc3nccc(-c4ccnc(Cl)c4)n3)cc2C(F)(F…`
CHEMBL4173877	P9WI81	7.30	386.8 Da LogP 5.17 TPSA 90.3	1 viol.	✓ Clean	`N#Cc1cccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3…`
CHEMBL2017732	P9WI81	7.28	389.5 Da LogP 3.63 TPSA 73.0	✓ Ro5	✓ Clean	`CN(C)[C@@H]1CCN(c2cc(Nc3cc(C4CC4)[nH]n3)nc(-c3c…`
2V9	P9WI81	7.26	439.5 Da LogP 3.47 TPSA 88.7	✓ Ro5	✓ Clean	`C[C@@]12[C@](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccc…`
CHEMBL2017730	P9WI81	7.26	403.5 Da LogP 4.24 TPSA 81.8	✓ Ro5	✓ Clean	`CN1CCC(CNc2cc(Nc3cc(C4CC4)[nH]n3)nc(-c3ccccc3)n…`
CHEMBL2017733	P9WI81	7.25	390.5 Da LogP 3.96 TPSA 79.0	✓ Ro5	✓ Clean	`c1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)cc(OCCN3CCCC3)n2…`
CHEMBL2017734	P9WI81	7.25	414.5 Da LogP 3.50 TPSA 96.8	✓ Ro5	✓ Clean	`CN(C)[C@@H]1CCN(c2cc(Nc3cc(C4CC4)[nH]n3)nc(-c3c…`
CHEMBL4172772	P9WI81	7.22	361.8 Da LogP 5.29 TPSA 66.5	1 viol.	✓ Clean	`Clc1ccc2nc(-c3ccccc3)nc(Nc3cc(C4CC4)[nH]n3)c2c1`
CHEMBL5266831	P9WI81	7.21	414.4 Da LogP 4.05 TPSA 57.2	✓ Ro5	Alert	`CN1CCN(c2ccc(Nc3nccc(-c4cccnc4)n3)cc2C(F)(F)F)C…`
CHEMBL2017725	P9WI81	7.19	354.8 Da LogP 4.13 TPSA 78.5	✓ Ro5	✓ Clean	`Clc1ccccc1CCNc1nccc(Nc2cc(C3CC3)[nH]n2)n1`
CHEMBL2017731	P9WI81	7.14	389.5 Da LogP 3.99 TPSA 81.8	✓ Ro5	✓ Clean	`CN1CCC(Nc2cc(Nc3cc(C4CC4)[nH]n3)nc(-c3ccccc3)n2…`
CHEMBL4162101	P9WI81	7.14	354.8 Da LogP 4.59 TPSA 78.5	✓ Ro5	✓ Clean	`Clc1ccc2nc(NC3CCC3)nc(Nc3cc(C4CC4)[nH]n3)c2c1`
CHEMBL5280226	P9WI81	7.14	438.5 Da LogP 4.53 TPSA 68.1	✓ Ro5	Alert	`CN1CCN(c2ccc(Nc3nccc(-c4cccc(C#N)c4)n3)cc2C(F)(…`
CHEMBL4159392	P9WI81	7.09	366.4 Da LogP 4.49 TPSA 69.7	✓ Ro5	✓ Clean	`Fc1ccc2nc(N3CCCCCC3)nc(Nc3cc(C4CC4)[nH]n3)c2c1`
CHEMBL4174513	P9WI81	7.09	378.5 Da LogP 4.36 TPSA 79.0	✓ Ro5	✓ Clean	`COc1ccc2nc(N3CCCCCC3)nc(Nc3cc(C4CC4)[nH]n3)c2c1`
B49	P9WI81	7.06	398.5 Da LogP 3.33 TPSA 77.2	✓ Ro5	✓ Clean	`CCN(CC)CCNC(=O)c1c(c([nH]c1C)/C=C\2/c3cc(ccc3NC…`
CHEMBL2017728	P9WI81	7.06	363.5 Da LogP 3.46 TPSA 81.8	✓ Ro5	✓ Clean	`CN(C)CCNc1cc(Nc2cc(C3CC3)[nH]n2)nc(-c2ccccc2)n1`
CHEMBL4167265	P9WI81	7.06	386.8 Da LogP 5.17 TPSA 90.3	1 viol.	✓ Clean	`N#Cc1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n…`
STU	P9WI81	7.06	466.5 Da LogP 4.35 TPSA 69.5	✓ Ro5	✓ Clean	`C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3…`
CHEMBL4170024	P9WI81	7.01	362.5 Da LogP 4.66 TPSA 69.7	✓ Ro5	✓ Clean	`Cc1ccc2nc(N3CCCCCC3)nc(Nc3cc(C4CC4)[nH]n3)c2c1`
CHEMBL2017727	P9WI81	6.94	284.4 Da LogP 3.18 TPSA 78.5	✓ Ro5	✓ Clean	`c1cc(Nc2cc(C3CC3)[nH]n2)nc(NC2CCCC2)n1`
CHEMBL2017729	P9WI81	6.92	375.5 Da LogP 3.24 TPSA 73.0	✓ Ro5	✓ Clean	`CN1CCN(c2cc(Nc3cc(C4CC4)[nH]n3)nc(-c3ccccc3)n2)…`
CHEMBL4164081	P9WI81	6.82	382.9 Da LogP 5.01 TPSA 69.7	1 viol.	✓ Clean	`Clc1ccc2nc(N3CCCCCC3)nc(Nc3cc(C4CC4)[nH]n3)c2c1`
CHEMBL4166603	P9WI81	6.82	384.9 Da LogP 3.85 TPSA 79.0	✓ Ro5	✓ Clean	`Clc1ccc2nc(N3CCCOCC3)nc(Nc3cc(C4CC4)[nH]n3)c2c1`
CHEMBL4176818	P9WI81	6.82	425.9 Da LogP 3.69 TPSA 90.0	✓ Ro5	✓ Clean	`CC(=O)N1CCCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)cc…`
CHEMBL5283041	P9WI81	6.75	447.9 Da LogP 5.31 TPSA 44.3	1 viol.	Alert	`CN1CCN(c2ccc(Nc3nccc(-c4cccc(Cl)c4)n3)cc2C(F)(F…`
CHEMBL4173464	P9WI81	6.72	397.9 Da LogP 2.95 TPSA 98.8	✓ Ro5	✓ Clean	`O=C1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)…`
CHEMBL2017726	P9WI81	6.66	270.3 Da LogP 2.64 TPSA 78.5	✓ Ro5	✓ Clean	`c1cc(Nc2cc(C3CC3)[nH]n2)nc(NCC2CC2)n1`
CHEMBL4162756	P9WI81	6.64	441.9 Da LogP 3.91 TPSA 99.3	✓ Ro5	✓ Clean	`COC(=O)N1CCCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)c…`
CHEMBL1908397	P9WI81	6.62	332.4 Da LogP 2.78 TPSA 61.0	✓ Ro5	✓ Clean	`O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1`
38O	P9WI81	6.52	392.4 Da LogP 2.54 TPSA 94.0	✓ Ro5	✓ Clean	`CN1CCN(CC1)c2ccc3c(c2)nc([nH]3)C4=C(c5c(cccc5F)…`
CHEMBL4164260	P9WI81	6.51	411.9 Da LogP 3.30 TPSA 90.0	✓ Ro5	✓ Clean	`CN1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)C…`
CHEMBL4176150	P9WI81	6.51	474.0 Da LogP 4.59 TPSA 90.0	✓ Ro5	✓ Clean	`O=C(c1ccccc1)N1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3cc…`
CHEMBL1721885	P9WI81	6.50	442.5 Da LogP 1.69 TPSA 106.7	✓ Ro5	✓ Clean	`Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC…`
CHEMBL5273566	P9WI81	6.39	458.4 Da LogP 4.57 TPSA 87.4	✓ Ro5	Alert	`CN1CCN(c2ccc(Nc3nccc(-c4ccc([N+](=O)[O-])cc4)n3…`
CHEMBL5277580	P9WI81	6.37	463.5 Da LogP 5.81 TPSA 44.3	1 viol.	Alert	`CN1CCN(c2ccc(Nc3nccc(-c4ccc5ccccc5c4)n3)cc2C(F)…`
CHEMBL5283475	P9WI81	6.37	413.4 Da LogP 4.66 TPSA 44.3	✓ Ro5	Alert	`CN1CCN(c2ccc(Nc3nccc(-c4ccccc4)n3)cc2C(F)(F)F)C…`
CHEMBL5277619	P9WI81	6.18	443.5 Da LogP 4.67 TPSA 53.5	✓ Ro5	Alert	`COc1cccc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)…`
CHEMBL5277737	P9WI81	6.16	438.5 Da LogP 4.53 TPSA 68.1	✓ Ro5	Alert	`CN1CCN(c2ccc(Nc3nccc(-c4ccc(C#N)cc4)n3)cc2C(F)(…`
CHEMBL2017723	P9WI81	6.15	306.4 Da LogP 3.43 TPSA 78.5	✓ Ro5	✓ Clean	`c1ccc(CNc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1`
CHEMBL5285809	P9WI81	6.15	431.4 Da LogP 4.80 TPSA 44.3	✓ Ro5	Alert	`CN1CCN(c2ccc(Nc3nccc(-c4cccc(F)c4)n3)cc2C(F)(F)…`
CHEMBL5266857	P9WI81	6.04	443.5 Da LogP 4.09 TPSA 69.2	✓ Ro5	Alert	`CNc1cc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3…`
CHEMBL4166200	P9WI81	6.02	383.9 Da LogP 3.43 TPSA 81.8	✓ Ro5	✓ Clean	`Clc1ccc2nc(N3CCCNCC3)nc(Nc3cc(C4CC4)[nH]n3)c2c1`
CHEMBL4174912	P9WI81	6.00	369.9 Da LogP 3.04 TPSA 81.8	✓ Ro5	✓ Clean	`Clc1ccc2nc(N3CCNCC3)nc(Nc3cc(C4CC4)[nH]n3)c2c1`
CHEMBL2017707	P9WI75	—	328.4 Da LogP 4.04 TPSA 79.4	✓ Ro5	✓ Clean	`c1ccc2c(Nc3cc(C4CC4)[nH]n3)nc(-c3ccncc3)nc2c1`
CHEMBL2017708	P9WI75	—	305.3 Da LogP 3.90 TPSA 66.5	✓ Ro5	✓ Clean	`Fc1ccc(-c2nc(Nc3cc[nH]n3)c3ccccc3n2)cc1`
CHEMBL2017709	P9WI75	—	319.3 Da LogP 4.21 TPSA 66.5	✓ Ro5	✓ Clean	`Cc1cc(Nc2nc(-c3ccc(F)cc3)nc3ccccc23)n[nH]1`
CHEMBL2017710	P9WI75	—	345.4 Da LogP 4.78 TPSA 66.5	✓ Ro5	✓ Clean	`Fc1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)cc1`
CHEMBL2017711	P9WI75	—	327.4 Da LogP 4.64 TPSA 66.5	✓ Ro5	✓ Clean	`c1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)cc1`
CHEMBL2017712	P9WI75	—	348.5 Da LogP 4.72 TPSA 78.5	✓ Ro5	✓ Clean	`c1ccc2c(Nc3cc(C4CC4)[nH]n3)nc(NC3CCCCC3)nc2c1`
CHEMBL2017713	P9WI75	—	320.4 Da LogP 3.80 TPSA 78.5	✓ Ro5	✓ Clean	`c1ccc2c(Nc3cc(C4CC4)[nH]n3)nc(NCC3CC3)nc2c1`
CHEMBL2017714	P9WI75	—	295.3 Da LogP 3.63 TPSA 66.5	✓ Ro5	✓ Clean	`Fc1ccc(-c2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1`
CHEMBL2017715	P9WI75	—	320.4 Da LogP 2.59 TPSA 109.6	✓ Ro5	✓ Clean	`NC(=O)c1cccc(-c2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1`
CHEMBL2017716	P9WI75	—	370.4 Da LogP 2.86 TPSA 112.7	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1cccc(-c2nccc(Nc3cc(C4CC4)[nH]n3)n2…`
CHEMBL2017717	P9WI75	—	355.4 Da LogP 2.89 TPSA 100.6	✓ Ro5	✓ Clean	`CS(=O)(=O)c1cccc(-c2nccc(Nc3cc(C4CC4)[nH]n3)n2)…`
CHEMBL2017718	P9WI75	—	384.5 Da LogP 2.54 TPSA 112.7	✓ Ro5	✓ Clean	`CS(=O)(=O)NCc1ccc(-c2nccc(Nc3cc(C4CC4)[nH]n3)n2…`
CHEMBL2017719	P9WI75	—	302.3 Da LogP 3.36 TPSA 90.3	✓ Ro5	✓ Clean	`N#Cc1cccc(-c2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1`
CHEMBL2017720	P9WI75	—	278.3 Da LogP 2.88 TPSA 79.4	✓ Ro5	✓ Clean	`c1cncc(-c2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1`
CHEMBL2017721	P9WI75	—	298.4 Da LogP 3.57 TPSA 78.5	✓ Ro5	✓ Clean	`c1cc(Nc2cc(C3CC3)[nH]n2)nc(NC2CCCCC2)n1`
CHEMBL2017722	P9WI75	—	286.4 Da LogP 3.28 TPSA 78.5	✓ Ro5	✓ Clean	`CC(C)CCNc1nccc(Nc2cc(C3CC3)[nH]n2)n1`
CHEMBL2017724	P9WI75	—	338.4 Da LogP 3.61 TPSA 78.5	✓ Ro5	✓ Clean	`Fc1cccc(CCNc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1`
CHEMBL2017738	P9WI75	—	385.5 Da LogP 3.29 TPSA 81.0	✓ Ro5	✓ Clean	`CN(C)[C@@H]1CCN(c2cc(Nc3ccccn3)nc(-c3cccc(C#N)c…`
CHEMBL2017739	P9WI75	—	390.5 Da LogP 3.43 TPSA 66.4	✓ Ro5	✓ Clean	`COc1ccnc(Nc2cc(N3CC[C@@H](N(C)C)C3)nc(-c3ccccc3…`
CHEMBL2017870	P9WI75	—	394.9 Da LogP 4.08 TPSA 57.2	✓ Ro5	✓ Clean	`CN(C)[C@@H]1CCN(c2cc(Nc3cc(Cl)ccn3)nc(-c3ccccc3…`
CHEMBL2017871	P9WI75	—	453.5 Da LogP 4.31 TPSA 81.0	✓ Ro5	✓ Clean	`CN(C)[C@@H]1CCN(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(-c3…`
CHEMBL549536	P9WI75	—	302.3 Da LogP 3.47 TPSA 79.4	✓ Ro5	✓ Clean	`Cc1cc(Nc2nc(-c3ccncc3)nc3ccccc23)n[nH]1`
CHEMBL5597404	P97477	—	485.0 Da LogP 4.52 TPSA 104.4	✓ Ro5	✓ Clean	`Cc1c(C(=O)NS(=O)(=O)N(C)C)cc(-c2ccc(Cl)c(Oc3ccc…`

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
ZINC100006936	1.000	466.5 Da LogP 4.35 TPSA 69.5	✓ Ro5	✓ Clean	`CN[C@@H]1C[C@@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3…`
ZINC100056706	1.000	468.5 Da LogP -1.91 TPSA 178.5	2 viol.	✓ Clean	`CC(C)CC(CC(C)C)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2…`
ZINC103133001	1.000	466.5 Da LogP 4.35 TPSA 69.5	✓ Ro5	✓ Clean	`CN[C@H]1C[C@@H]2O[C@@](C)([C@H]1OC)n1c3ccccc3c3…`
ZINC11617019	1.000	439.5 Da LogP 3.47 TPSA 88.7	✓ Ro5	✓ Clean	`C[C@@]12O[C@@H](C[C@@]1(O)CO)n1c3ccccc3c3c4c(c5…`
ZINC12501465	1.000	466.5 Da LogP 4.35 TPSA 69.5	✓ Ro5	✓ Clean	`CN[C@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3…`
ZINC13673696	1.000	398.5 Da LogP 3.33 TPSA 77.2	✓ Ro5	✓ Clean	`CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2/C(=O)Nc3ccc(F)…`
ZINC1710230	1.000	207.3 Da LogP 0.80 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCNC1CCCCC1`
ZINC1857538818	1.000	442.5 Da LogP 1.69 TPSA 106.7	✓ Ro5	✓ Clean	`Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C…`
ZINC1857623622	1.000	398.5 Da LogP 3.33 TPSA 77.2	✓ Ro5	✓ Clean	`CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc…`
ZINC1857742989	1.000	332.4 Da LogP 2.78 TPSA 61.0	✓ Ro5	✓ Clean	`O=C(c1ccc(C=Cc2n[nH]c3ccccc23)cc1)N1CCNCC1`
ZINC18825337	1.000	442.5 Da LogP 1.69 TPSA 106.7	✓ Ro5	✓ Clean	`Cc1[nH]c(/C=C2/C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC…`
ZINC18825339	1.000	442.5 Da LogP 1.69 TPSA 106.7	✓ Ro5	✓ Clean	`Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC…`
ZINC18825342	1.000	442.5 Da LogP 1.69 TPSA 106.7	✓ Ro5	✓ Clean	`Cc1[nH]c(/C=C2/C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC…`
ZINC18825344	1.000	442.5 Da LogP 1.69 TPSA 106.7	✓ Ro5	✓ Clean	`Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC…`
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…`
ZINC3781738	1.000	439.5 Da LogP 3.47 TPSA 88.7	✓ Ro5	✓ Clean	`C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6c…`
ZINC3794794	1.000	444.5 Da LogP -0.14 TPSA 163.2	1 viol.	Alert	`O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)…`
ZINC3814434	1.000	466.5 Da LogP 4.35 TPSA 69.5	✓ Ro5	✓ Clean	`CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c…`
ZINC3816526	1.000	454.5 Da LogP 3.70 TPSA 74.5	✓ Ro5	Alert	`CN1CCN(c2ccc(Nc3nccc(-c4cnn5ncccc45)n3)cc2C(F)(…`
ZINC3873925	1.000	466.5 Da LogP 4.35 TPSA 69.5	✓ Ro5	✓ Clean	`CN[C@@H]1C[C@H]2O[C@@](C)([C@H]1OC)n1c3ccccc3c3…`
ZINC3964325	1.000	398.5 Da LogP 3.33 TPSA 77.2	✓ Ro5	✓ Clean	`CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)…`
ZINC4095791	1.000	466.5 Da LogP 4.35 TPSA 69.5	✓ Ro5	✓ Clean	`CN[C@H]1C[C@H]2O[C@@](C)([C@H]1OC)n1c3ccccc3c3c…`
ZINC43201999	1.000	332.4 Da LogP 2.78 TPSA 61.0	✓ Ro5	✓ Clean	`O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1`
ZINC5615681	1.000	466.5 Da LogP 4.35 TPSA 69.5	✓ Ro5	✓ Clean	`CN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c…`
ZINC6745792	1.000	470.5 Da LogP 3.63 TPSA 128.8	✓ Ro5	✓ Clean	`COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n…`
ZINC95911083	1.000	332.4 Da LogP 2.78 TPSA 61.0	✓ Ro5	✓ Clean	`O=C(c1ccc(/C=C\c2n[nH]c3ccccc23)cc1)N1CCNCC1`
ZINC105469665	0.873	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)CP(=O…`
ZINC13527614	0.873	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)CP(=O)…`
ZINC219330894	0.873	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	0.873	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	0.873	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	0.873	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	0.873	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=O…`
ZINC3816310	0.862	392.4 Da LogP 2.54 TPSA 94.0	✓ Ro5	✓ Clean	`CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]…`
ZINC12360002	0.839	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	0.839	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	0.839	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC16546165	0.839	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	0.839	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	0.839	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	0.839	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019	0.839	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	0.839	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.839	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	0.839	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC39471307	0.833	357.4 Da LogP 0.45 TPSA 144.9	1 viol.	Alert	`Nc1ccc(NCCNCCO)c2c1C(=O)c1c(O)ccc(O)c1C2=O`
ZINC45322860	0.833	360.3 Da LogP 1.01 TPSA 118.9	✓ Ro5	Alert	`O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(F)c21`
ZINC22066862	0.829	470.6 Da LogP 4.08 TPSA 69.5	✓ Ro5	✓ Clean	`CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c…`
ZINC205111460	0.817	396.5 Da LogP 2.90 TPSA 97.5	✓ Ro5	✓ Clean	`CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(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.