Protein profile

PA4110

beta-lactamase

Genome: NC_002516.2

Gene: PA4110 ampC Structure source: Experimental + AlphaFold UniProt P24735 UniProt Q541D8

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Amino acids 397

Annotations 5

Features 17

PDB binders 22

Druggability 0.719

Overview

Basic information about this protein and its source genome.

Accession: PA4110
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA4110 ampC
Status: annotated
Amino acids: 397
Structure source: Experimental + AlphaFold

3.5.2.6

GO:0030288 The region between the inner (cytoplasmic or plasma) membrane and outer membrane of organisms with two membranes such as Gram negative bacteria. These periplasmic spaces are relatively thick and contain a thin peptidoglycan layer (PGL), also referred to as a thin cell wall. GO:0008800 Catalysis of the reaction: a beta-lactam + H2O = a substituted beta-amino acid. GO:0017001 The chemical reactions and pathways resulting in the breakdown of antibiotic, a substance produced by or derived from certain fungi, bacteria, and other organisms, that can destroy or inhibit the growth of other microorganisms. GO:0046677 Any process that results in a change in state or activity of a cell or an organism (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of an antibiotic stimulus. An antibiotic is a chemical substance produced by a microorganism which has the capacity to inhibit the growth of or to kill other microorganisms.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
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 0.719

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 4 GO

Enzyme Commission (EC)

3.5.2.6

Gene Ontology (GO)

GO:0030288 The region between the inner (cytoplasmic or plasma) membrane and outer membrane of organisms with two membranes such as Gram negative bacteria. These periplasmic spaces are relatively thick and contain a thin peptidoglycan layer (PGL), also referred to as a thin cell wall.
GO:0008800 Catalysis of the reaction: a beta-lactam + H2O = a substituted beta-amino acid.
GO:0017001 The chemical reactions and pathways resulting in the breakdown of antibiotic, a substance produced by or derived from certain fungi, bacteria, and other organisms, that can destroy or inhibit the growth of other microorganisms.
GO:0046677 Any process that results in a change in state or activity of a cell or an organism (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of an antibiotic stimulus. An antibiotic is a chemical substance produced by a microorganism which has the capacity to inhibit the growth of or to kill other microorganisms.

Sequence Features

Domain/signature hits from InterPro and related databases.

17 records

Show feature table

Start	End	DB	Term	Name
1	7	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
38	384	PANTHER	PTHR46825	D-ALANYL-D-ALANINE-CARBOXYPEPTIDASE/ENDOPEPTIDASE AMPH
27	397	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	26	SignalP_GRAM_NEGATIVE	SignalP-noTM	SignalP-noTM
1	26	Phobius	SIGNAL_PEPTIDE	Signal peptide region
1	26	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
20	26	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
38	385	Pfam	PF00144	Beta-lactamase
38	385	InterPro	IPR001466	Beta-lactamase-related
86	93	ProSitePatterns	PS00336	Beta-lactamase class-C active site.
86	93	InterPro	IPR001586	Beta-lactamase, class-C active site
32	387	SUPERFAMILY	SSF56601	beta-lactamase/transpeptidase-like
32	387	InterPro	IPR012338	Beta-lactamase/transpeptidase-like
8	19	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
29	388	Gene3D	G3DSA:3.40.710.10	-
29	388	InterPro	IPR012338	Beta-lactamase/transpeptidase-like
29	388	FunFam	G3DSA:3.40.710.10:FF:000012	Beta-lactamase

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

22 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 4WZ4	X-ray	1.05 Å	A	90.7% 29-388	PDBe RCSB PDBj File	Viewing
PDB 6UQU	X-ray	1.09 Å	A	93.5% 27-397	PDBe RCSB PDBj File	Loaded
PDB 4OOY	X-ray	1.10 Å	A	90.4% 29-387	PDBe RCSB PDBj File	Loaded
PDB 6UQT	X-ray	1.25 Å	A	93.5% 27-397	PDBe RCSB PDBj File	Loaded
PDB 4WYY	X-ray	1.28 Å	A	90.7% 29-388	PDBe RCSB PDBj File	Loaded
PDB 8SDR	X-ray	1.35 Å	A	100.0% 1-397	PDBe RCSB PDBj File	Loaded
PDB 6UQS	X-ray	1.37 Å	A	93.5% 27-397	PDBe RCSB PDBj File	Loaded
PDB 8SDT	X-ray	1.38 Å	A	100.0% 1-397	PDBe RCSB PDBj File	Loaded
PDB 2WZX	X-ray	1.40 Å	A	93.5% 27-397	PDBe RCSB PDBj File	Loaded
PDB 3S1Y	X-ray	1.40 Å	A	93.5% 27-397	PDBe RCSB PDBj File	Loaded
PDB 8SDV	X-ray	1.42 Å	A	100.0% 1-397	PDBe RCSB PDBj File	Loaded
PDB 6UR3	X-ray	1.42 Å	A	93.5% 27-397	PDBe RCSB PDBj File	Loaded
PDB 2WZZ	X-ray	1.57 Å	A	93.5% 27-397	PDBe RCSB PDBj File	Loaded
PDB 8SDS	X-ray	1.63 Å	A	100.0% 1-397	PDBe RCSB PDBj File	Loaded
PDB 3S22	X-ray	1.65 Å	A	93.5% 27-397	PDBe RCSB PDBj File	Loaded
PDB 4X68	X-ray	1.68 Å	A,B	89.7% 32-387	PDBe RCSB PDBj File	Loaded
PDB 8SDL	X-ray	1.75 Å	A	100.0% 1-397	PDBe RCSB PDBj File	Loaded
PDB 6S1S	X-ray	1.78 Å	A	100.0% 1-397	PDBe RCSB PDBj File	Loaded
PDB 4GZB	X-ray	1.79 Å	A	93.5% 27-397	PDBe RCSB PDBj File	Loaded
PDB 4HEF	X-ray	1.86 Å	A	90.7% 29-388	PDBe RCSB PDBj File	Loaded
PDB 4NK3	X-ray	1.90 Å	A	93.5% 27-397	PDBe RCSB PDBj File	Loaded
PDB 8SDN	X-ray	2.10 Å	A	100.0% 1-397	PDBe RCSB PDBj File	Loaded
AlphaFold PA4110	AlphaFold	—	—	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
1				0.719
4				0.231

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	16.7	0.785
2	4.42	0.186
3	2.59	0.074
4	1.85	0.036
5	1.27	0.013

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
3				0.4
1				0.382

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.

Ligand	Source crystal	MW · LogP · TPSA	Lipinski	PAINS	SMILES
3S2	3S22 1.65 Å Open crystal	322.4 Da LogP -1.27 TPSA 127.8	✓ Ro5	✓ Clean	`CNCCCCNC(=O)N1CC[C@H]([C@H]1C=O)NS(=O)(=O)O`
3VT	4WYY 1.28 Å Open crystal	314.1 Da LogP 1.12 TPSA 101.8	✓ Ro5	✓ Clean	`B1(c2cc(c(c(c2[C@H](O1)CC(=O)O)C)C)Oc3cnccn3)O`
3VU	4WZ4 1.05 Å Open crystal	335.2 Da LogP 0.76 TPSA 127.8	✓ Ro5	✓ Clean	`B1(c2cc(c(c(c2[C@H](O1)CC(=O)O)C)C)Oc3nc(ns3)N)O`
KRT	6S1S 1.78 Å Open crystal	192.0 Da LogP -0.54 TPSA 77.8	✓ Ro5	✓ Clean	`B(c1cccc(c1)/C=C/C(=O)O)(O)O`
MK7	4NK3 1.90 Å Open crystal	350.4 Da LogP -1.83 TPSA 137.1	✓ Ro5	✓ Clean	`C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)NC2CCN…`
NXL	4HEF 1.86 Å Open crystal	267.3 Da LogP -2.21 TPSA 139.0	✓ Ro5	✓ Clean	`C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)N`
OP0	4X68 1.68 Å Open crystal	326.3 Da LogP -2.69 TPSA 160.3	✓ Ro5	✓ Clean	`C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)NOCCN`
PBC	6UQU 1.09 Å Open crystal	121.9 Da LogP -0.63 TPSA 40.5	✓ Ro5	✓ Clean	`B(c1ccccc1)(O)O`
QFP	6UR3 1.42 Å Open crystal	166.0 Da LogP -0.62 TPSA 49.7	✓ Ro5	✓ Clean	`B(c1ccccc1)(O)OCCO`
QFS	6UQT 1.25 Å Open crystal	196.0 Da LogP -0.61 TPSA 58.9	✓ Ro5	✓ Clean	`B(c1cccc(c1)OC)(O)OCCO`
S1Y	3S1Y 1.40 Å Open crystal	377.5 Da LogP -1.46 TPSA 145.1	✓ Ro5	✓ Clean	`C1C[C@@H](CC[N@](C1)CCN)NC(=O)N2CC[C@H]([C@H]2C…`
ZX0	2WZX 1.40 Å Open crystal	350.4 Da LogP -1.24 TPSA 148.1	✓ Ro5	✓ Clean	`C1C[C@@H](CCNC1)NC(=O)N2CC[C@H]([C@H]2C(=O)O)NS…`
ZX1	2WZZ 1.57 Å Open crystal	350.4 Da LogP -1.24 TPSA 148.1	✓ Ro5	✓ Clean	`C1C[C@H](CCNC1)NC(=O)N2CC[C@H]([C@H]2C(=O)O)NS(…`

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
1S7	5CGX	Q9L387	368.4 Da LogP 1.10 TPSA 105.1	✓ Ro5	✓ Clean	`CO[C@@](C=O)([C@@H]1N=C(C(=C)CS1)C(=O)O)NC(=O)C…`
5GP	5K1D	Q99QC1	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O…`
AZR	4WBG	Q51578	437.5 Da LogP -1.23 TPSA 210.4	✓ Ro5	✓ Clean	`C[C@@H]([C@@H](C=O)NC(=O)/C(=N\OC(C)(C)C(=O)O)/…`
C6S	6I30	A0A2Z4BUZ1	317.2 Da LogP 1.40 TPSA 95.9	✓ Ro5	✓ Clean	`B1([C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)C3CCCCC3)O`
CB4	5CHM	Q9L387	330.1 Da LogP -1.56 TPSA 167.4	✓ Ro5	✓ Clean	`B(CNC(=O)C(=NOC(C)(C)C(=O)O)c1csc(n1)N)(O)O`
IMP	5K1F	Q99QC1	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O…`
SM2	5CHJ	Q9L387	319.1 Da LogP 0.86 TPSA 106.9	✓ Ro5	✓ Clean	`B([C@H](c1cccc(c1)C(=O)O)NC(=O)Cc2cccs2)(O)O`
U2Y	6WIF	D6NSN2	207.0 Da LogP -0.54 TPSA 60.8	✓ Ro5	✓ Clean	`B(c1ccc(cc1)C(=O)N(C)CC)(O)O`
ZXM	5ZYB	Q51578	324.1 Da LogP -1.22 TPSA 137.6	✓ Ro5	✓ Clean	`B([C@H](Cn1cc(nn1)C(=O)O)NC(=O)Cc2cccs2)(O)O`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL1795572	8.30	431.8 Da LogP 3.10 TPSA 121.0	✓ Ro5	✓ Clean	`CO/N=C(/C(=O)NCP(=O)(O)Oc1ccc(C#N)c(F)c1)c1ccc(…`
CHEMBL1795567	8.12	397.3 Da LogP 2.45 TPSA 121.0	✓ Ro5	✓ Clean	`CO/N=C(/C(=O)NCP(=O)(O)Oc1ccc(C#N)c(F)c1)c1cccs1`
CHEMBL1795565	8.02	397.3 Da LogP 2.45 TPSA 121.0	✓ Ro5	✓ Clean	`CON=C(C(=O)NCP(=O)(O)Oc1ccc(C#N)c(F)c1)c1cccs1`
CHEMBL5409555	7.85	299.2 Da LogP -4.70 TPSA 133.1	✓ Ro5	✓ Clean	`CC1=C[C@H]2CN(C(=O)N2OS(=O)(=O)[O-])[C@@H]1C(N)…`
CHEMBL1795571	7.68	502.5 Da LogP 2.56 TPSA 127.7	1 viol.	✓ Clean	`N#Cc1ccc(OP(=O)([O-])CNC(=O)/C(=N\OCCC[n+]2cccc…`
CHEMBL338157	7.62	376.3 Da LogP -3.93 TPSA 152.9	✓ Ro5	✓ Clean	`NC(=O)c1cccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O…`
CHEMBL338933	7.60	363.3 Da LogP -3.92 TPSA 130.1	✓ Ro5	✓ Clean	`O=C(CNc1ccc(O)cc1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)…`
CHEMBL2079714	7.57	376.3 Da LogP -4.56 TPSA 142.6	✓ Ro5	✓ Clean	`[NH-]C(=O)c1ccc[n+](CC(=O)N2CC[C@@H]3[C@H]2C(=O…`
CHEMBL1795566	7.34	397.3 Da LogP 2.45 TPSA 121.0	✓ Ro5	✓ Clean	`CO/N=C(\C(=O)NCP(=O)(O)Oc1ccc(C#N)c(F)c1)c1cccs1`
CHEMBL130187	7.32	391.3 Da LogP -3.54 TPSA 165.0	✓ Ro5	✓ Clean	`NC(=O)Nc1ccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O…`
CHEMBL341484	7.26	411.4 Da LogP -5.15 TPSA 145.6	✓ Ro5	✓ Clean	`Cc1nn(C)c(SCC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(…`
CHEMBL130854	7.05	363.3 Da LogP -4.33 TPSA 144.1	✓ Ro5	✓ Clean	`NC(C(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-])c…`
CHEMBL340937	6.96	334.3 Da LogP -4.30 TPSA 126.5	✓ Ro5	✓ Clean	`O=C(/C=C/c1c[nH]cn1)N1CC[C@@H]2[C@H]1C(=O)N2S(=…`
CHEMBL1689063	6.89	265.2 Da LogP -1.53 TPSA 130.2	✓ Ro5	✓ Clean	`NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O`
CHEMBL338351	6.81	349.3 Da LogP -3.33 TPSA 130.1	✓ Ro5	✓ Clean	`O=C(Nc1ccc(O)cc1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(…`
CHEMBL1795568	6.70	383.3 Da LogP 2.28 TPSA 132.0	✓ Ro5	✓ Clean	`N#Cc1ccc(OP(=O)(O)CNC(=O)C(=NO)c2cccs2)cc1F`
CHEMBL340423	6.70	348.3 Da LogP -2.93 TPSA 107.1	✓ Ro5	✓ Clean	`O=C(OCc1ccccc1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O…`
CHEMBL341496	6.70	370.3 Da LogP -5.42 TPSA 141.4	✓ Ro5	✓ Clean	`Cn1nnnc1SCC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O…`
CHEMBL339600	6.66	376.3 Da LogP -3.93 TPSA 152.9	✓ Ro5	✓ Clean	`NC(=O)c1ccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)…`

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
CHEMBL3957507	Q8RL90	9.10	425.5 Da LogP 0.49 TPSA 141.2	✓ Ro5	✓ Clean	`O=C(Nc1cc(C2CCNCC2)ccn1)[C@@H]1CC[C@@H]2CN1C(=O…`
CHEMBL3967936	Q8RL90	9.10	343.3 Da LogP -0.58 TPSA 142.0	✓ Ro5	✓ Clean	`O=C(Nc1ccncn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(…`
CHEMBL3981884	Q8RL90	8.96	372.4 Da LogP 0.03 TPSA 138.4	✓ Ro5	✓ Clean	`COc1cc(NC(=O)[C@@H]2CCC3CN2C(=O)N3OS(=O)(=O)O)c…`
CHEMBL3112748	Q8RL90	8.92	342.3 Da LogP 0.02 TPSA 129.1	✓ Ro5	✓ Clean	`O=C(Nc1ccccn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(…`
CHEMBL3892741	Q8RL90	8.80	385.4 Da LogP 0.09 TPSA 132.4	✓ Ro5	✓ Clean	`CN(C)c1cc(NC(=O)[C@@H]2CCC3CN2C(=O)N3OS(=O)(=O)…`
CHEMBL3961665	Q8RL90	8.74	348.4 Da LogP 0.08 TPSA 129.1	✓ Ro5	✓ Clean	`O=C(Nc1nccs1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=…`
CHEMBL3963657	Q8RL90	8.70	426.5 Da LogP -0.57 TPSA 144.4	✓ Ro5	✓ Clean	`O=C(Nc1ccc(N2CCNCC2)cn1)[C@@H]1CC[C@@H]2CN1C(=O…`
CHEMBL3977380	Q8RL90	8.70	371.4 Da LogP -0.52 TPSA 155.2	✓ Ro5	✓ Clean	`NCc1ccnc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)…`
CHEMBL3112749	Q8RL90	8.52	371.4 Da LogP -0.52 TPSA 155.2	✓ Ro5	✓ Clean	`NCc1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(…`
CHEMBL3902510	Q8RL90	8.52	384.4 Da LogP -0.27 TPSA 159.3	✓ Ro5	✓ Clean	`NC(=O)c1cccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS…`
CHEMBL3910351	Q8RL90	8.52	385.4 Da LogP 0.09 TPSA 132.4	✓ Ro5	✓ Clean	`CN(C)c1ccnc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(…`
CHEMBL3953568	Q8RL90	8.40	411.4 Da LogP 0.62 TPSA 132.4	✓ Ro5	✓ Clean	`O=C(Nc1ccc(N2CCCC2)cn1)[C@@H]1CC[C@@H]2CN1C(=O)…`
CHEMBL3964136	Q8RL90	8.30	427.4 Da LogP -0.14 TPSA 141.6	✓ Ro5	✓ Clean	`O=C(Nc1ccc(N2CCOCC2)cn1)[C@@H]1CC[C@@H]2CN1C(=O…`
CHEMBL3911936	Q8RL90	8.22	342.3 Da LogP 0.02 TPSA 129.1	✓ Ro5	✓ Clean	`O=C(Nc1ccncc1)[C@@H]1CCC2CN1C(=O)N2OS(=O)(=O)O`
CHEMBL3934106	Q8RL90	8.22	425.5 Da LogP 0.49 TPSA 141.2	✓ Ro5	✓ Clean	`O=C(Nc1ccc(C2CCNCC2)cn1)[C@@H]1CCC2CN1C(=O)N2OS…`
CHEMBL3955696	Q8RL90	8.22	343.3 Da LogP -0.58 TPSA 142.0	✓ Ro5	✓ Clean	`O=C(Nc1cnccn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(…`
CHEMBL3895019	Q8RL90	8.15	384.4 Da LogP -0.27 TPSA 159.3	✓ Ro5	✓ Clean	`NC(=O)c1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(…`
CHEMBL3922994	Q8RL90	8.15	420.4 Da LogP -0.72 TPSA 176.4	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N…`
CHEMBL3112591	Q8RL90	8.10	357.3 Da LogP -0.39 TPSA 155.2	✓ Ro5	✓ Clean	`Nc1cccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(…`
CHEMBL3112745	Q8RL90	8.02	397.4 Da LogP -1.32 TPSA 150.4	✓ Ro5	✓ Clean	`O=C(NC1CCS(=O)(=O)CC1)[C@@H]1CC[C@@H]2CN1C(=O)N…`
CHEMBL3896225	Q8RL90	8.00	403.4 Da LogP -0.27 TPSA 141.2	✓ Ro5	✓ Clean	`O=C(Nc1nc2c(s1)CNCC2)[C@@H]1CC[C@@H]2CN1C(=O)N2…`
CHEMBL3112751	Q8RL90	7.96	385.4 Da LogP 0.33 TPSA 153.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(…`
CHEMBL3974207	Q8RL90	7.96	376.4 Da LogP -0.50 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(NCCC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O…`
CHEMBL3984624	Q8RL90	7.89	380.4 Da LogP -0.80 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(N[C@@H]1CCCNC[C@@H]1F)[C@@H]1CC[C@@H]2CN1C(…`
CHEMBL3896059	Q8RL90	7.85	396.4 Da LogP 0.27 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(Nc1ccc2c(c1)CCNC2)[C@@H]1CC[C@@H]2CN1C(=O)N…`
CHEMBL3956247	Q8RL90	7.85	396.4 Da LogP 0.27 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(Nc1ccc2c(c1)CCNC2)[C@@H]1CCC2CN1C(=O)N2OS(=…`
CHEMBL3948356	Q8RL90	7.82	378.4 Da LogP -1.52 TPSA 137.5	✓ Ro5	✓ Clean	`O=C(NC[C@H]1CNCCCO1)[C@@H]1CC[C@@H]2CN1C(=O)N2O…`
CHEMBL3971925	Q8RL90	7.80	382.4 Da LogP 0.23 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(Nc1ccc2c(c1)CNC2)[C@@H]1CC[C@@H]2CN1C(=O)N2…`
CHEMBL3916954	Q8RL90	7.75	384.4 Da LogP 0.35 TPSA 128.3	✓ Ro5	✓ Clean	`CNCc1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)…`
CHEMBL3959427	Q8RL90	7.75	380.4 Da LogP -0.80 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(N[C@H]1CCCNC[C@H]1F)[C@@H]1CC[C@@H]2CN1C(=O…`
CHEMBL3984986	Q8RL90	7.75	398.4 Da LogP 0.69 TPSA 119.5	✓ Ro5	✓ Clean	`CN(C)Cc1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(…`
CHEMBL3942273	Q8RL90	7.72	352.3 Da LogP -1.58 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(N[C@H]1CNC[C@H]1F)[C@@H]1CC[C@@H]2CN1C(=O)N…`
CHEMBL3914399	Q8RL90	7.70	366.4 Da LogP -1.19 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(N[C@@H]1CCNC[C@@H]1F)[C@@H]1CC[C@@H]2CN1C(=…`
CHEMBL3932417	Q8RL90	7.70	370.4 Da LogP 0.09 TPSA 142.3	✓ Ro5	✓ Clean	`NCc1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(…`
CHEMBL3987101	Q8RL90	7.70	370.4 Da LogP -0.35 TPSA 143.1	✓ Ro5	✓ Clean	`NCc1cc(CC(=O)[C@@H]2CCC3CN2C(=O)N3OS(=O)(=O)O)c…`
CHEMBL3910341	Q8RL90	7.66	384.4 Da LogP 0.35 TPSA 128.3	✓ Ro5	✓ Clean	`CNCc1cccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O…`
CHEMBL3970704	Q8RL90	7.66	424.5 Da LogP 1.22 TPSA 119.5	✓ Ro5	✓ Clean	`O=C(Nc1ccc(CN2CCCC2)cc1)[C@@H]1CC[C@@H]2CN1C(=O…`
CHEMBL3935623	Q8RL90	7.62	371.4 Da LogP 0.05 TPSA 139.5	✓ Ro5	✓ Clean	`NCc1ccc(OC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(…`
CHEMBL3112753	Q8RL90	7.52	362.4 Da LogP -0.89 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(NCC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)…`
CHEMBL3938261	Q8RL90	7.48	367.4 Da LogP -0.77 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@H]1CCNC[C@@H]1F)[C@@H]1CC[C@@H]2CN1C(=O…`
CHEMBL3904412	Q8RL90	7.47	370.4 Da LogP 0.09 TPSA 142.3	✓ Ro5	✓ Clean	`NCc1cccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)…`
CHEMBL3941136	Q8RL90	7.44	377.4 Da LogP -0.08 TPSA 125.5	✓ Ro5	✓ Clean	`CC1(COC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)…`
CHEMBL3112747	Q8RL90	7.43	342.3 Da LogP 0.02 TPSA 129.1	✓ Ro5	✓ Clean	`O=C(Nc1cccnc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(…`
CHEMBL3895684	Q8RL90	7.42	353.3 Da LogP -1.16 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@H]1CNC[C@H]1F)[C@@H]1CC[C@@H]2CN1C(=O)N…`
CHEMBL3932731	Q8RL90	7.41	353.3 Da LogP -1.16 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@@H]1CNC[C@@H]1F)[C@@H]1CC[C@@H]2CN1C(=O…`
CHEMBL3949467	Q8RL90	7.41	337.3 Da LogP -1.56 TPSA 134.7	✓ Ro5	✓ Clean	`O=C(O[C@H]1CNOC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=…`
CHEMBL3913753	Q8RL90	7.40	367.4 Da LogP -0.77 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@@H]1CCNC[C@H]1F)[C@@H]1CC[C@@H]2CN1C(=O…`
CHEMBL3976550	Q8RL90	7.40	352.3 Da LogP -1.58 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(NCC1(F)CNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O…`
CHEMBL3932306	Q8RL90	7.38	377.4 Da LogP -1.99 TPSA 131.5	✓ Ro5	✓ Clean	`O=C(NCCN1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O…`
CHEMBL3959010	Q8RL90	7.35	431.5 Da LogP -1.54 TPSA 148.6	✓ Ro5	✓ Clean	`O=C(N[C@@H]1CCN(C2CCNCC2)C1=O)[C@@H]1CC[C@@H]2C…`
CHEMBL3932241	Q8RL90	7.34	367.4 Da LogP -0.77 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@H]1CCNC[C@H]1F)[C@@H]1CC[C@@H]2CN1C(=O)…`
CHEMBL3925213	Q8RL90	7.31	366.4 Da LogP -1.19 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(NC1CCNC[C@H]1F)[C@@H]1CCC2CN1C(=O)N2OS(=O)(…`
CHEMBL3959746	Q8RL90	7.31	367.4 Da LogP -0.77 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@@H]1CCNC[C@@H]1F)[C@@H]1CC[C@@H]2CN1C(=…`
CHEMBL3900778	Q8RL90	7.25	382.4 Da LogP 0.60 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(Nc1ccc2c(c1)CCN2)[C@@H]1CC[C@@H]2CN1C(=O)N2…`
CHEMBL3947548	Q8RL90	7.21	762.7 Da LogP 0.53 TPSA 267.6	2 viol.	✓ Clean	`CC(=O)Oc1ccc(C(=O)NCC(CNC(=O)c2ccc(OC(C)=O)c(OC…`
CHEMBL3975378	Q8RL90	7.21	337.3 Da LogP -1.56 TPSA 134.7	✓ Ro5	✓ Clean	`O=C(O[C@@H]1CNOC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(…`
CHEMBL3921900	Q8RL90	7.19	348.4 Da LogP -1.14 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(NC1CCCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(…`
CHEMBL3968922	Q8RL90	7.16	362.4 Da LogP -0.75 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(NC1CCCNCC1)[C@@H]1CCC2CN1C(=O)N2OS(=O)(=O)O`
CHEMBL3958929	Q8RL90	7.12	367.4 Da LogP -0.77 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@H]1CNCC[C@H]1F)[C@@H]1CC[C@@H]2CN1C(=O)…`
CHEMBL3986788	Q8RL90	7.09	367.4 Da LogP -0.77 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@H]1CNCC[C@@H]1F)[C@@H]1CC[C@@H]2CN1C(=O…`
CHEMBL3957170	Q8RL90	7.08	363.4 Da LogP -0.33 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@H]1CCCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS…`
CHEMBL3933009	Q8RL90	7.00	378.4 Da LogP -1.52 TPSA 137.5	✓ Ro5	✓ Clean	`O=C(NC[C@@H]1CNCCCO1)[C@@H]1CC[C@@H]2CN1C(=O)N2…`
CHEMBL3906670	Q8RL90	6.96	333.4 Da LogP -0.44 TPSA 116.3	✓ Ro5	✓ Clean	`O=C(CC1CCNC1)[C@@H]1CCC2CN1C(=O)N2OS(=O)(=O)O`
CHEMBL3942398	Q8RL90	6.96	366.4 Da LogP -1.19 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(N[C@H]1CCNC[C@@H]1F)[C@@H]1CC[C@@H]2CN1C(=O…`
CHEMBL3926592	Q8RL90	6.92	378.4 Da LogP -1.52 TPSA 137.5	✓ Ro5	✓ Clean	`CO[C@H]1CNCC[C@H]1NC(=O)[C@@H]1CC[C@@H]2CN1C(=O…`
CHEMBL3922601	Q8RL90	6.82	352.3 Da LogP -1.58 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(N[C@@H]1CNC[C@@H]1F)[C@@H]1CC[C@@H]2CN1C(=O…`
CHEMBL3944458	Q8RL90	6.78	377.4 Da LogP -0.08 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(OCCC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O…`
CHEMBL3112755	Q8RL90	6.77	349.4 Da LogP -0.72 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(OC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(…`
CHEMBL3961606	Q8RL90	6.75	363.4 Da LogP -0.47 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(OCC1CCNCC1)[C@@H]1CCC2CN1C(=O)N2OS(=O)(=O)O`
CHEMBL3970865	Q8RL90	6.75	376.4 Da LogP -0.41 TPSA 119.5	✓ Ro5	✓ Clean	`O=C(NCCN1CCCCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O…`
CHEMBL3889864	Q8RL90	6.70	347.4 Da LogP -1.59 TPSA 131.8	✓ Ro5	✓ Clean	`CN1CCN=C1NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)…`
CHEMBL3899991	Q8RL90	6.70	353.3 Da LogP -1.16 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@@H]1CNC[C@H]1F)[C@@H]1CC[C@@H]2CN1C(=O)…`
CHEMBL3972003	Q8RL90	6.70	353.3 Da LogP -1.16 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@H]1CNC[C@@H]1F)[C@@H]1CC[C@@H]2CN1C(=O)…`
CHEMBL3890757	Q8RL90	6.68	335.3 Da LogP -1.11 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@H]1CCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=…`
CHEMBL3944847	Q8RL90	6.62	345.3 Da LogP -0.64 TPSA 134.1	✓ Ro5	✓ Clean	`Cn1ccnc1NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(…`
CHEMBL3947285	Q8RL90	6.60	348.4 Da LogP -1.14 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(NCC1CCCN1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(…`
CHEMBL3939469	Q8RL90	6.58	427.4 Da LogP -1.17 TPSA 157.3	✓ Ro5	✓ Clean	`O=C(Nc1ccnc(N2CCNCC2)n1)[C@@H]1CC[C@@H]2CN1C(=O…`
CHEMBL3895474	Q8RL90	6.57	362.4 Da LogP -0.85 TPSA 110.7	✓ Ro5	✓ Clean	`CN(C)C1CCN(C(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O…`
CHEMBL3981837	Q8RL90	6.57	425.5 Da LogP 0.49 TPSA 141.2	✓ Ro5	✓ Clean	`O=C(Nc1cccc(C2CCNCC2)n1)[C@@H]1CC[C@@H]2CN1C(=O…`
CHEMBL3112754	Q8RL90	6.54	362.4 Da LogP -0.80 TPSA 119.5	✓ Ro5	✓ Clean	`CN(C(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C…`
CHEMBL3941396	Q8RL90	6.54	370.4 Da LogP 0.09 TPSA 142.3	✓ Ro5	✓ Clean	`NCc1ccccc1NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O…`

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
ZINC12501413	1.000	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)…`
ZINC12958448	1.000	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[…`
ZINC1483277	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@@H](C(=O)O)N2C(=O)C[C@H]2S1(…`
ZINC14951284	1.000	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C…`
ZINC1532551	1.000	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@…`
ZINC1532555	1.000	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[…`
ZINC16546189	1.000	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[…`
ZINC16969369	1.000	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@…`
ZINC2159505	1.000	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)…`
ZINC3073318	1.000	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)…`
ZINC3781867	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(…`
ZINC3787060	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=…`
ZINC3831502	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@@H]2S1(…`
ZINC3831504	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@@H](C(=O)O)N2C(=O)C[C@@H]2S1…`
ZINC3869963	1.000	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)…`
ZINC3869965	1.000	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O…`
ZINC4228242	1.000	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@…`
ZINC4353761	1.000	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C…`
ZINC8614392	1.000	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C…`
ZINC897245	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@@]1(Cn2ccnn2)[C@@H](C(=O)O)N2C(=O)C[C@@H]2S…`
ZINC9334496	1.000	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[…`
ZINC104869865	0.857	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O…`
ZINC12504289	0.857	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC34541308	0.857	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC35000839	0.857	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC45284491	0.857	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC80639694	0.857	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC8215481	0.857	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC106686432	0.849	428.2 Da LogP -2.03 TPSA 226.5	2 viol.	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP…`
ZINC12958393	0.849	428.2 Da LogP -2.03 TPSA 226.5	2 viol.	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)O…`
ZINC35024781	0.849	428.2 Da LogP -2.03 TPSA 226.5	2 viol.	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)O…`
ZINC35024785	0.849	428.2 Da LogP -2.03 TPSA 226.5	2 viol.	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)O…`
ZINC35024786	0.849	428.2 Da LogP -2.03 TPSA 226.5	2 viol.	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)…`
ZINC4261903	0.849	428.2 Da LogP -2.03 TPSA 226.5	2 viol.	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O…`
ZINC80601236	0.849	428.2 Da LogP -2.03 TPSA 226.5	2 viol.	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O…`
ZINC95921560	0.849	428.2 Da LogP -2.03 TPSA 226.5	2 viol.	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)O…`
ZINC43206319	0.816	348.4 Da LogP -1.14 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(…`
ZINC79016947	0.816	348.4 Da LogP -1.14 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(NC1CCNCC1)[C@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O…`
ZINC79016957	0.816	348.4 Da LogP -1.14 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(NC1CCNCC1)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=…`
ZINC33979258	0.800	364.2 Da LogP -2.45 TPSA 200.2	1 viol.	✓ Clean	`O=c1[nH]c(O)nc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)…`
ZINC33979259	0.800	364.2 Da LogP -2.45 TPSA 200.2	1 viol.	✓ Clean	`O=c1[nH]c(O)nc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)…`
ZINC78920152	0.800	364.2 Da LogP -2.45 TPSA 200.2	1 viol.	✓ Clean	`O=c1[nH]c(O)nc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)…`
ZINC77319466	0.792	364.3 Da LogP -0.78 TPSA 163.0	✓ Ro5	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@H](n2cnc3c(=S)[nH]cnc32)[…`
ZINC71774763	0.758	432.3 Da LogP -2.23 TPSA 198.3	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)N3CCOCC3…`
ZINC225456440	0.750	282.3 Da LogP -1.61 TPSA 122.5	✓ Ro5	✓ Clean	`COC[C@@H]1O[C@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[…`
ZINC230149202	0.750	282.3 Da LogP -1.61 TPSA 122.5	✓ Ro5	✓ Clean	`COC[C@@H]1O[C@H](n2cnc3c(=O)[nH]cnc32)[C@@H](O)…`
ZINC13527603	0.741	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@@H](COP(=O)(O)O)…`
ZINC4743772	0.741	361.3 Da LogP -2.70 TPSA 182.6	1 viol.	✓ Clean	`CS(=O)(=O)OC[C@@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)n…`
ZINC4743774	0.741	361.3 Da LogP -2.70 TPSA 182.6	1 viol.	✓ Clean	`CS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc…`
ZINC4743775	0.741	361.3 Da LogP -2.70 TPSA 182.6	1 viol.	✓ Clean	`CS(=O)(=O)OC[C@@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)n…`

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.