Protein profile

KP13_02286

Thymidylate synthase

Genome: KpKP13

Gene: AHE42858.1 thyA Structure source: AlphaFold + ColabFold UniProt A0A0H3GX29

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Amino acids 264

Annotations 7

Features 28

PDB binders 33

Druggability 0.307

Overview

Basic information about this protein and its source genome.

Accession: KP13_02286
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE42858.1 thyA
Status: annotated
Amino acids: 264
Structure source: AlphaFold + ColabFold

2.1.1.45

GO:0016741 Catalysis of the transfer of a one-carbon group from one compound (donor) to another (acceptor). GO:0004799 Catalysis of the reaction: 5,10-methylenetetrahydrofolate + dUMP = 7,8-dihydrofolate + thymidylate. GO:0006231 The chemical reactions and pathways resulting in the formation of dTMP, deoxyribosylthymine monophosphate (2'-deoxyribosylthymine 5'-phosphate). GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0006235 The chemical reactions and pathways resulting in the formation of dTTP, deoxyribosylthymine triphosphate. GO:0032259 The process in which a methyl group is covalently attached to a molecule.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 50.709
Human E-value: 8.93e-96
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 93.939
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 98.17

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 0.307

Structure A0A0H3GX29

Pocket Pocket 13

P2Rank 0.956

Structure A0A0H3GX29

Pocket Pocket 1

ColabFold model

FPocket 0.721 · Pocket 9

P2Rank 0.965 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 1091 / 4744 genomes with a hit

Normalized 0.23

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 6 GO

Enzyme Commission (EC)

2.1.1.45

Gene Ontology (GO)

GO:0016741 Catalysis of the transfer of a one-carbon group from one compound (donor) to another (acceptor).
GO:0004799 Catalysis of the reaction: 5,10-methylenetetrahydrofolate + dUMP = 7,8-dihydrofolate + thymidylate.
GO:0006231 The chemical reactions and pathways resulting in the formation of dTMP, deoxyribosylthymine monophosphate (2'-deoxyribosylthymine 5'-phosphate).
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0006235 The chemical reactions and pathways resulting in the formation of dTTP, deoxyribosylthymine triphosphate.
GO:0032259 The process in which a methyl group is covalently attached to a molecule.

Sequence Features

Domain/signature hits from InterPro and related databases.

28 records

Show feature table

Start	End	DB	Term	Name
1	264	Hamap	MF_00008	Thymidylate synthase [thyA].
1	264	InterPro	IPR000398	Thymidylate synthase
1	264	FunFam	G3DSA:3.30.572.10:FF:000001	Thymidylate synthase
84	264	NCBIfam	TIGR03284	thymidylate synthase
84	264	InterPro	IPR000398	Thymidylate synthase
2	85	NCBIfam	TIGR03284	thymidylate synthase
2	85	InterPro	IPR000398	Thymidylate synthase
126	154	ProSitePatterns	PS00091	Thymidylate synthase active site.
126	154	InterPro	IPR020940	Thymidylate synthase, active site
2	264	Pfam	PF00303	Thymidylate synthase
2	264	InterPro	IPR023451	Thymidylate synthase/dCMP hydroxymethylase domain
3	215	CDD	cd00351	TS_Pyrimidine_HMase
3	215	InterPro	IPR023451	Thymidylate synthase/dCMP hydroxymethylase domain
115	134	PRINTS	PR00108	Thymidylate synthase family signature
115	134	InterPro	IPR000398	Thymidylate synthase
197	214	PRINTS	PR00108	Thymidylate synthase family signature
197	214	InterPro	IPR000398	Thymidylate synthase
159	185	PRINTS	PR00108	Thymidylate synthase family signature
159	185	InterPro	IPR000398	Thymidylate synthase
141	156	PRINTS	PR00108	Thymidylate synthase family signature
141	156	InterPro	IPR000398	Thymidylate synthase
42	63	PRINTS	PR00108	Thymidylate synthase family signature
42	63	InterPro	IPR000398	Thymidylate synthase
2	264	PANTHER	PTHR11548	THYMIDYLATE SYNTHASE 1
2	264	InterPro	IPR045097	Thymidylate synthase/dCMP hydroxymethylase
1	264	SUPERFAMILY	SSF55831	Thymidylate synthase/dCMP hydroxymethylase
1	264	InterPro	IPR036926	Thymidylate synthase/dCMP hydroxymethylase superfamily
1	264	Gene3D	G3DSA:3.30.572.10	Thymidylate synthase/dCMP hydroxymethylase domain

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

Loading 3D structure...

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Structural evidence

0 + 2

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0H3GX29	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_02286	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
13				0.307

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				33.0	0.945

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
9				0.721

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	30.2	0.934
2	5.6	0.269
3	2.27	0.057

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.

183 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
14C	3C06	P00469	272.7 Da LogP 2.84 TPSA 50.3	✓ Ro5	✓ Clean	`Cc1cccc2c1C(=O)N(C2=O)c3ccnc(c3)Cl`
1JY	4ISK	P0A884	647.6 Da LogP 0.94 TPSA 239.3	2 viol.	✓ Clean	`C#CCN(c1ccc(cc1)C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O…`
2BR	2A9W	P0A884	173.0 Da LogP 2.15 TPSA 20.2	✓ Ro5	✓ Clean	`c1ccc(c(c1)O)Br`
C2F	4FOG	P9WFR9	459.5 Da LogP -0.26 TPSA 202.8	1 viol.	✓ Clean	`C[N@@]1[C@H](CNC2=C1C(=O)NC(=N2)N)CNc3ccc(cc3)C…`
CF9	4LRR	P0A886	335.3 Da LogP 3.50 TPSA 95.7	✓ Ro5	✓ Clean	`c1cc2c(ccc3c2c(c1)C(=O)O3)OC(=O)c4ccc(cc4)[N+](…`
D16	2KCE	P0A884	458.5 Da LogP 1.98 TPSA 152.7	✓ Ro5	✓ Clean	`CC1=NC(=O)c2cc(ccc2N1)CN(C)c3ccc(s3)C(=O)N[C@@H…`
DDU	1AOB	P0A884	212.2 Da LogP -0.80 TPSA 84.3	✓ Ro5	✓ Clean	`C[C@@H]1[C@H](C[C@@H](O1)N2C=CC(=O)NC2=O)O`
DHF	1TYS	P0A884	443.4 Da LogP 0.01 TPSA 211.9	1 viol.	✓ Clean	`c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=NC3=…`
DTT	1KZI	P0A884	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@@H]([C@H](CS)O)O)S`
DTU	1KZI	P0A884	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@H]([C@H](CS)O)O)S`
DUR	1BDU	P0A884	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O`
F89	1SYN	P0A884	500.5 Da LogP 3.27 TPSA 152.7	1 viol.	✓ Clean	`CC1=Nc2ccc3ccc(cc3c2C(=O)N1)CNc4ccc5c(c4)CN(C5=…`
FFO	6QYA	Q834R3	473.4 Da LogP -0.73 TPSA 219.8	1 viol.	✓ Clean	`c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNC3=C(N2C…`
FGT	6GKO	P07607	318.3 Da LogP 3.56 TPSA 66.8	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)OC2(c3ccc(cc3)O)c4ccc(cc4)O`
GA9	2A9W	P0A884	560.6 Da LogP 6.89 TPSA 66.8	2 viol.	✓ Clean	`c1cc2c(ccc3c2c(c1)C(OC3=O)(c4ccc(c(c4)Br)O)c5cc…`
LY3	1JTQ	P0A884	451.4 Da LogP -0.05 TPSA 208.4	1 viol.	✓ Clean	`c1cc(ccc1CCc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)N[C@@H…`
LYA	4FQS	P9WFR9	427.4 Da LogP 0.67 TPSA 191.3	1 viol.	✓ Clean	`c1cc(ccc1CCc2c[nH]c3c2C(=O)N=C(N3)N)C(=O)N[C@@H…`
LYB	1JTU	P0A884	814.8 Da LogP -1.28 TPSA 390.5	3 viol.	✓ Clean	`c1cc(ccc1CCc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)N[C@@H…`
LYD	1JUT	P0A884	397.4 Da LogP 1.46 TPSA 154.0	✓ Ro5	✓ Clean	`CC(C)[C@@H](C(=O)O)NC(=O)c1ccc(cc1)CCc2c[nH]c3c…`
MEF	3BGX	P0A884	457.4 Da LogP -0.52 TPSA 194.0	1 viol.	✓ Clean	`c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)[N@]2C[C@…`
MTX	1AXW	P0A884	454.4 Da LogP 0.27 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@…`
NDN	3B5B	P0A884	353.2 Da LogP -1.80 TPSA 194.2	✓ Ro5	✓ Clean	`C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)[N+](=O)…`
NDU	3B5B	P0A884	355.2 Da LogP -2.23 TPSA 188.8	✓ Ro5	✓ Clean	`C1[C@@H]([C@H](O[C@H]1N2CC(C(=O)NC2=O)[N+](=O)[…`
NOH	4EZ8	P07607	323.2 Da LogP -1.20 TPSA 163.4	✓ Ro5	✓ Clean	`C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)NO)COP(=O)(…`
PFG	2BBQ	P0A884	864.8 Da LogP -0.76 TPSA 377.9	3 viol.	✓ Clean	`C#CCN(Cc1ccc2c(c1)C(=O)N=C(N2)N)c3ccc(cc3)C(=O)…`
SPM	3QJ7	P9WFR9	202.3 Da LogP -0.36 TPSA 76.1	✓ Ro5	✓ Clean	`C(CCNCCCN)CNCCCN`
SS7	4O7U	Q834R3	367.4 Da LogP 3.29 TPSA 72.9	✓ Ro5	✓ Clean	`Cc1cc(cc(c1OC[C@H](C)N2C(=O)c3ccccc3C2=O)C)OC(=…`
TGQ	6F6Z	P07607	459.5 Da LogP -0.26 TPSA 202.8	1 viol.	✓ Clean	`CN(C[C@H]1CNC2=C(N1)C(=O)N=C(N2)N)c3ccc(cc3)C(=…`
THG	1KZI	P0A884	445.4 Da LogP -0.28 TPSA 211.6	1 viol.	✓ Clean	`c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@H]2C…`
TMF	1LCE	P00469	455.4 Da LogP -0.23 TPSA 194.3	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)N[C@H](CCC(=O)O)C(=O)O)[N@@]2C[C@…`
TP2	1F4D	P0A884	328.5 Da LogP 1.19 TPSA 66.5	✓ Ro5	✓ Clean	`Cc1ccc(cc1)S(=O)(=O)[N@]2CCC[C@@H]2C(=O)NCCS`
TPR	1F4E	P0A884	269.3 Da LogP 1.23 TPSA 74.7	✓ Ro5	✓ Clean	`Cc1ccc(cc1)S(=O)(=O)[N@]2CCC[C@@H]2C(=O)O`
UMC	4GEV	P0A884	310.2 Da LogP -1.49 TPSA 145.6	✓ Ro5	✓ Clean	`C1CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(…`

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
CHEMBL349432	P07607	9.92	765.7 Da LogP 3.15 TPSA 256.6	2 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…`
CHEMBL320217	P07607	9.77	655.7 Da LogP 1.97 TPSA 236.5	3 viol.	✓ Clean	`C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O…`
CHEMBL102143	P07607	9.70	655.7 Da LogP 1.97 TPSA 236.5	3 viol.	✓ Clean	`C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)NC(CCC(=O)O)c2n…`
CHEMBL61300	P07607	9.70	655.7 Da LogP 1.56 TPSA 236.2	2 viol.	✓ Clean	`C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O…`
CHEMBL30179	P07607	9.68	675.7 Da LogP 2.47 TPSA 210.6	1 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…`
CHEMBL299273	P07607	9.59	713.7 Da LogP 1.01 TPSA 262.9	3 viol.	✓ Clean	`C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCc2nnn…`
CHEMBL1202139	P07607	9.57	977.9 Da LogP 1.01 TPSA 389.4	3 viol.	✓ Clean	`C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](…`
CHEMBL360335	C3SWJ7	9.52	619.7 Da LogP 4.38 TPSA 156.1	1 viol.	✓ Clean	`CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)…`
CHEMBL362606	C3SWJ7	9.52	649.7 Da LogP 4.71 TPSA 173.2	1 viol.	✓ Clean	`CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)…`
CHEMBL323098	P07607	9.48	631.6 Da LogP 2.17 TPSA 219.3	2 viol.	✓ Clean	`C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O…`
CHEMBL35926	P07607	9.46	665.7 Da LogP 2.86 TPSA 210.6	1 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…`
CHEMBL1202137	P07607	9.40	848.7 Da LogP 1.66 TPSA 323.0	3 viol.	✓ Clean	`C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](…`
CHEMBL160498	P07607	9.40	637.6 Da LogP 2.13 TPSA 219.3	2 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…`
CHEMBL170933	P07607	9.40	751.6 Da LogP 2.76 TPSA 256.6	2 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…`
CHEMBL264807	P07607	9.40	992.9 Da LogP -0.27 TPSA 418.6	3 viol.	✓ Clean	`C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](…`
CHEMBL917	P07607	9.40	246.2 Da LogP -1.68 TPSA 104.6	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F`
CHEMBL293148	P07607	9.38	631.6 Da LogP 2.17 TPSA 219.3	2 viol.	✓ Clean	`C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O…`
CHEMBL320450	P07607	9.38	631.6 Da LogP 2.17 TPSA 219.3	2 viol.	✓ Clean	`C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)NC(CCC(=O)O)C(=…`
CHEMBL337914	P07607	9.28	594.6 Da LogP 2.02 TPSA 193.2	1 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…`
CHEMBL171226	P07607	9.23	737.6 Da LogP 2.45 TPSA 256.6	2 viol.	✓ Clean	`C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](…`
CHEMBL420155	P07607	9.22	578.6 Da LogP 3.00 TPSA 170.1	1 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…`
CHEMBL338429	P07607	9.21	625.6 Da LogP 1.99 TPSA 211.6	2 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…`
CHEMBL1202138	P07607	9.20	963.8 Da LogP 0.71 TPSA 389.4	3 viol.	✓ Clean	`C#CCN(Cc1ccc2ncnc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC…`
CHEMBL103105	P07607	9.15	603.7 Da LogP 2.33 TPSA 191.4	1 viol.	✓ Clean	`C#CCN(c1ccc(C(=O)N[C@@H](CCCS(=O)(=O)c2nc[nH]n2…`
CHEMBL434602	P07607	9.11	645.7 Da LogP 2.51 TPSA 210.6	1 viol.	✓ Clean	`C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N(C)[C@H](CCC(=…`
CHEMBL55437	P07607	9.11	603.7 Da LogP 2.33 TPSA 191.4	1 viol.	✓ Clean	`C#CCN(c1ccc(C(=O)N[C@@H](CCCS(=O)(=O)c2nc[nH]n2…`
CHEMBL157459	P07607	9.09	661.7 Da LogP 1.41 TPSA 236.5	3 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…`
CHEMBL105346	P07607	9.07	609.6 Da LogP 2.33 TPSA 200.5	1 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…`
CHEMBL1202140	P07607	9.01	834.7 Da LogP 1.36 TPSA 323.0	3 viol.	✓ Clean	`C#CCN(Cc1ccc2ncnc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC…`
CHEMBL157025	P07607	9.00	603.6 Da LogP 2.08 TPSA 199.2	1 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…`
CHEMBL436448	P07607	9.00	884.2 Da LogP 3.36 TPSA 289.9	2 viol.	✓ Clean	`C#CCN(Cc1ccc2nc(C)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H]…`
CHEMBL355543	P07607	8.96	605.6 Da LogP 1.68 TPSA 219.3	2 viol.	✓ Clean	`C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](…`
CHEMBL37106	P07607	8.96	651.6 Da LogP 2.47 TPSA 210.6	1 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…`
CHEMBL58548	P07607	8.96	573.6 Da LogP 2.32 TPSA 182.0	1 viol.	✓ Clean	`C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](C)C(=O)O…`
CHEMBL126325	P07607	8.85	608.7 Da LogP 2.41 TPSA 193.2	1 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)NC(CCCC…`
CHEMBL126648	P07607	8.85	532.5 Da LogP 2.06 TPSA 170.1	1 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…`
CHEMBL439975	P07607	8.85	536.6 Da LogP 3.56 TPSA 152.9	1 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…`
CHEMBL425692	C3SWJ7	8.82	753.9 Da LogP 6.55 TPSA 168.4	2 viol.	✓ Clean	`CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)…`
CHEMBL341334	P07607	8.80	550.6 Da LogP 3.95 TPSA 152.9	1 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)NC(CCCC…`
CHEMBL127583	P07607	8.79	593.6 Da LogP 3.31 TPSA 177.4	1 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…`
CHEMBL60700	P07607	8.77	584.6 Da LogP 1.66 TPSA 196.5	2 viol.	✓ Clean	`C#CCN(c1ccc(C(=O)N[C@@H](CCc2nnn(CC(=O)O)n2)C(=…`
CHEMBL126555	P07607	8.74	566.6 Da LogP 1.24 TPSA 193.2	1 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@H](…`
CHEMBL3143163	P07607	8.72	554.9 Da LogP 2.12 TPSA 179.4	2 viol.	✓ Clean	`CN(CCCCCl)P(=O)(OCc1ccc([N+](=O)[O-])o1)OC[C@H]…`
CHEMBL340888	P07607	8.72	599.6 Da LogP 2.16 TPSA 178.9	1 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…`
CHEMBL353066	P07607	8.72	733.7 Da LogP 2.62 TPSA 256.6	2 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…`
CHEMBL354785	P07607	8.72	737.6 Da LogP 2.45 TPSA 256.6	2 viol.	✓ Clean	`C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](…`
CHEMBL168952	P07607	8.70	727.6 Da LogP 2.76 TPSA 256.6	2 viol.	✓ Clean	`Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C…`
CHEMBL170494	P07607	8.70	619.6 Da LogP 2.07 TPSA 219.3	2 viol.	✓ Clean	`C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](…`
CHEMBL288666	P07607	8.70	605.6 Da LogP 1.68 TPSA 219.3	2 viol.	✓ Clean	`C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](…`
CHEMBL301895	P07607	8.70	619.6 Da LogP 1.99 TPSA 219.3	2 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…`
CHEMBL320794	P07607	8.70	605.6 Da LogP 1.68 TPSA 219.3	2 viol.	✓ Clean	`C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](C…`
CHEMBL326128	P07607	8.70	619.6 Da LogP 2.07 TPSA 219.3	2 viol.	✓ Clean	`C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](C…`
CHEMBL338598	P07607	8.70	550.6 Da LogP 2.22 TPSA 170.1	1 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@H](…`
CHEMBL340814	P07607	8.70	580.6 Da LogP 1.63 TPSA 193.2	1 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…`
CHEMBL412127	P07607	8.70	612.6 Da LogP 2.44 TPSA 196.5	2 viol.	✓ Clean	`C#CCN(c1ccc(C(=O)N[C@@H](CCc2nnnn2CCCC(=O)O)C(=…`
CHEMBL320651	P07607	8.68	655.7 Da LogP 1.97 TPSA 236.5	3 viol.	✓ Clean	`C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O…`
CHEMBL127598	P07607	8.66	599.6 Da LogP 2.16 TPSA 178.9	1 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…`
CHEMBL299062	P07607	8.66	655.7 Da LogP 1.16 TPSA 225.6	2 viol.	✓ Clean	`C#CCN(c1ccc(C(=O)N[C@@H](CCc2nnnn2CC(=O)N[C@H](…`
CHEMBL59261	P07607	8.66	597.6 Da LogP 1.71 TPSA 198.9	1 viol.	✓ Clean	`C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](C)c2nnn[…`
CHEMBL125856	P07607	8.62	546.6 Da LogP 2.45 TPSA 170.1	1 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)NC(CCCc…`
CHEMBL127954	P07607	8.62	613.7 Da LogP 2.55 TPSA 178.9	1 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…`
CHEMBL292920	P07607	8.62	584.6 Da LogP 1.66 TPSA 196.5	2 viol.	✓ Clean	`C#CCN(c1ccc(C(=O)N[C@@H](CCc2nnnn2CC(=O)O)C(=O)…`
CHEMBL57269	P07607	8.62	712.8 Da LogP 2.74 TPSA 208.0	1 viol.	✓ Clean	`C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](C)C(=O)N…`
CHEMBL291084	P07607	8.59	633.7 Da LogP 2.33 TPSA 210.6	1 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…`
CHEMBL57549	P07607	8.59	625.7 Da LogP 2.49 TPSA 198.9	1 viol.	✓ Clean	`C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC)c2nn…`
CHEMBL289749	P07607	8.52	627.6 Da LogP 2.47 TPSA 210.6	1 viol.	✓ Clean	`Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C…`
CHEMBL127142	P07607	8.49	522.5 Da LogP 3.17 TPSA 152.9	1 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…`
CHEMBL340842	P07607	8.49	627.7 Da LogP 2.94 TPSA 178.9	1 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)NC(CCCC…`
CHEMBL338644	P07607	8.47	592.7 Da LogP 3.39 TPSA 170.1	1 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)NC(CCCC…`
CHEMBL317717	P07607	8.46	631.6 Da LogP 2.17 TPSA 219.3	2 viol.	✓ Clean	`C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O…`
CHEMBL405513	P07607	8.43	1104.1 Da LogP -0.86 TPSA 485.0	3 viol.	✓ Clean	`Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C…`
CHEMBL268593	P07607	8.42	975.0 Da LogP -0.21 TPSA 418.6	3 viol.	✓ Clean	`Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C…`
CHEMBL160502	P07607	8.40	629.6 Da LogP 0.55 TPSA 236.2	2 viol.	✓ Clean	`C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@…`
CHEMBL264609	P07607	8.40	637.6 Da LogP 2.16 TPSA 210.6	1 viol.	✓ Clean	`C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](…`
CHEMBL168970	P07607	8.38	733.7 Da LogP 2.70 TPSA 256.6	2 viol.	✓ Clean	`C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](…`
CHEMBL112185	P07607	8.37	565.6 Da LogP 1.98 TPSA 182.0	1 viol.	✓ Clean	`C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](C…`
CHEMBL127541	P07607	8.36	585.6 Da LogP 1.77 TPSA 178.9	1 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…`
CHEMBL6271	P07607	8.36	557.5 Da LogP 4.20 TPSA 158.8	1 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…`
CHEMBL156447	P07607	8.34	605.6 Da LogP 1.68 TPSA 219.3	2 viol.	✓ Clean	`C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](…`
CHEMBL170789	P07607	8.34	719.6 Da LogP 2.31 TPSA 256.6	2 viol.	✓ Clean	`C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](…`
CHEMBL367732	P07607	8.34	709.6 Da LogP 2.62 TPSA 256.6	2 viol.	✓ Clean	`Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C…`
CHEMBL172160	P07607	8.33	845.8 Da LogP 0.44 TPSA 352.1	3 viol.	✓ Clean	`Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C…`
CHEMBL25889	C3SWJ7	8.32	476.5 Da LogP 2.33 TPSA 152.9	✓ Ro5	✓ Clean	`C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=…`
CHEMBL169411	C3SWJ7	8.30	451.5 Da LogP 2.15 TPSA 161.6	✓ Ro5	✓ Clean	`Nc1nc2cc3c(cc2[nH]1)N(Cc1ccc(C(=O)NC(CCC(=O)O)C…`
CHEMBL123614	P07607	8.28	639.6 Da LogP 2.66 TPSA 178.9	1 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…`
CHEMBL126914	P07607	8.27	565.6 Da LogP 1.84 TPSA 180.3	1 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)NC(C[S+…`
CHEMBL127745	P07607	8.27	599.6 Da LogP 2.16 TPSA 178.9	1 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)NC(CCCC…`
CHEMBL127333	P07607	8.25	557.6 Da LogP 1.98 TPSA 175.8	1 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…`
CHEMBL341323	P07607	8.24	564.6 Da LogP 2.61 TPSA 170.1	1 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…`
CHEMBL6715	P07607	8.22	478.5 Da LogP 3.57 TPSA 115.6	✓ Ro5	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…`
CHEMBL126541	P07607	8.17	661.7 Da LogP 3.59 TPSA 178.9	1 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)NC(CCCC…`
CHEMBL6436	P07607	8.15	492.6 Da LogP 3.96 TPSA 115.6	✓ Ro5	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…`
CHEMBL341262	P07607	8.14	661.7 Da LogP 3.45 TPSA 178.9	1 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…`
CHEMBL355321	P07607	8.12	716.7 Da LogP 1.09 TPSA 285.7	3 viol.	✓ Clean	`Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C…`
CHEMBL169921	C3SWJ7	8.10	434.5 Da LogP 3.64 TPSA 112.3	✓ Ro5	✓ Clean	`Nc1nc2cc3c(cc2[nH]1)N(Cc1ccc(S(=O)(=O)c2ccc(O)c…`
CHEMBL36433	P07607	8.09	609.6 Da LogP 2.33 TPSA 210.6	1 viol.	✓ Clean	`Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C…`
CHEMBL36721	P07607	8.07	619.6 Da LogP 1.93 TPSA 219.3	2 viol.	✓ Clean	`C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](…`
CHEMBL263325	P07607	8.06	713.6 Da LogP 2.45 TPSA 256.6	2 viol.	✓ Clean	`Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C…`
CHEMBL104230	P07607	8.05	495.5 Da LogP 1.33 TPSA 178.7	✓ Ro5	✓ Clean	`C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@…`
CHEMBL126242	P07607	8.05	661.7 Da LogP 3.51 TPSA 178.9	1 viol.	✓ Clean	`C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…`

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
ZINC105325	1.000	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1`
ZINC1529323	1.000	454.4 Da LogP 0.27 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC1532734	1.000	202.3 Da LogP -0.36 TPSA 76.1	✓ Ro5	✓ Clean	`NCCCNCCCCNCCCN`
ZINC155696	1.000	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1`
ZINC2556389	1.000	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1`
ZINC3635934	1.000	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1`
ZINC3832372	1.000	458.5 Da LogP 1.98 TPSA 152.7	✓ Ro5	✓ Clean	`Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)…`
ZINC3869842	1.000	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]1`
ZINC3870698	1.000	212.2 Da LogP -0.80 TPSA 84.3	✓ Ro5	✓ Clean	`C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O`
ZINC39047805	1.000	272.7 Da LogP 2.84 TPSA 50.3	✓ Ro5	✓ Clean	`Cc1cccc2c1C(=O)N(c1ccnc(Cl)c1)C2=O`
ZINC4124398	1.000	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1`
ZINC4228235	1.000	445.4 Da LogP -0.28 TPSA 211.6	1 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)N[C@H](CNc1ccc(C(=O)N[C@@H](…`
ZINC4228236	1.000	445.4 Da LogP -0.28 TPSA 211.6	1 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)N[C@H](CNc1ccc(C(=O)N[C@H](C…`
ZINC4228237	1.000	445.4 Da LogP -0.28 TPSA 211.6	1 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)N[C@@H](CNc1ccc(C(=O)N[C@@H]…`
ZINC4228238	1.000	445.4 Da LogP -0.28 TPSA 211.6	1 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)N[C@@H](CNc1ccc(C(=O)N[C@H](…`
ZINC4228243	1.000	457.4 Da LogP -0.52 TPSA 194.0	1 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)N[C@@H](CCC(…`
ZINC4228244	1.000	457.4 Da LogP -0.52 TPSA 194.0	1 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)N[C@H](CCC(=…`
ZINC4654260	1.000	457.4 Da LogP -0.52 TPSA 194.0	1 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)N[C@@H](CCC(…`
ZINC56350	1.000	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]1`
ZINC63276	1.000	269.3 Da LogP 1.23 TPSA 74.7	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1`
ZINC63280	1.000	269.3 Da LogP 1.23 TPSA 74.7	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)O)cc1`
ZINC6920406	1.000	454.4 Da LogP 0.27 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(…`
ZINC8107	1.000	284.3 Da LogP 2.36 TPSA 84.7	✓ Ro5	✓ Clean	`Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccncc1`
ZINC8613701	1.000	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1`
ZINC8655373	1.000	477.5 Da LogP 1.19 TPSA 178.7	✓ Ro5	✓ Clean	`C#CCN(Cc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)N[C@…`
ZINC8655374	1.000	477.5 Da LogP 1.19 TPSA 178.7	✓ Ro5	✓ Clean	`C#CCN(Cc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)N[C@…`
ZINC36293886	0.943	345.4 Da LogP 2.90 TPSA 74.7	✓ Ro5	✓ Clean	`Cc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)O)cc2)c…`
ZINC36293888	0.943	345.4 Da LogP 2.90 TPSA 74.7	✓ Ro5	✓ Clean	`Cc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)O)cc2)cc1`
ZINC1540998	0.932	427.4 Da LogP 0.67 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
ZINC1851132	0.932	427.4 Da LogP 0.67 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)…`
ZINC2552623	0.914	283.3 Da LogP 1.62 TPSA 74.7	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)O)cc1`
ZINC92640	0.914	283.3 Da LogP 1.62 TPSA 74.7	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)O)cc1`
ZINC200238277	0.887	468.5 Da LogP 0.36 TPSA 199.5	1 viol.	✓ Clean	`COC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc…`
ZINC200238310	0.887	468.5 Da LogP 0.36 TPSA 199.5	1 viol.	✓ Clean	`COC(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3n…`
ZINC1558333	0.885	453.5 Da LogP -0.33 TPSA 216.3	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC26477688	0.871	468.5 Da LogP 0.36 TPSA 199.5	1 viol.	✓ Clean	`COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N…`
ZINC28965093	0.869	454.4 Da LogP 0.27 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2c(N)nc(N)nc2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC27564039	0.867	202.3 Da LogP -0.36 TPSA 76.1	✓ Ro5	✓ Clean	`NCCCCNCCCNCCCN`
ZINC13377742	0.857	230.4 Da LogP 0.42 TPSA 76.1	✓ Ro5	✓ Clean	`NCCCCNCCCCNCCCCN`
ZINC2598890	0.857	255.3 Da LogP 0.84 TPSA 74.7	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N2CC[C@@H]2C(=O)O)cc1`
ZINC31425167	0.857	486.9 Da LogP 0.99 TPSA 190.3	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC330317	0.857	255.3 Da LogP 0.84 TPSA 74.7	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N2CC[C@H]2C(=O)O)cc1`
ZINC8214609	0.855	455.4 Da LogP 0.39 TPSA 204.7	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(O)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC4918789	0.850	258.2 Da LogP -2.46 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2C[C@H](O)[C@H](O)[C@H](CO)O2)c(=…`
ZINC4918794	0.850	258.2 Da LogP -2.46 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2C[C@H](O)[C@H](O)[C@H](CO)O2)c(=O…`
ZINC4918798	0.850	258.2 Da LogP -2.46 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2C[C@@H](O)[C@H](O)[C@H](CO)O2)c(…`
ZINC4918802	0.850	258.2 Da LogP -2.46 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2C[C@@H](O)[C@H](O)[C@H](CO)O2)c(=…`
ZINC8618631	0.848	459.5 Da LogP 0.11 TPSA 211.6	1 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)N[C@H](CCNc1ccc(C(=O)N[C@@H]…`
ZINC8627114	0.848	459.5 Da LogP 0.11 TPSA 211.6	1 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)N[C@@H](CCNc1ccc(C(=O)N[C@@H…`
ZINC3832373	0.841	476.5 Da LogP 1.92 TPSA 152.7	✓ Ro5	✓ Clean	`C#CCN(Cc1ccc2[nH]c(C)nc(=O)c2c1)c1ccc(C(=O)N[C@…`

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.