Protein profile

KP13_04751

Adenosylhomocysteinase

Genome: KpKP13

Gene: AHE43714.1 ahcY Structure source: AlphaFold + ColabFold UniProt A0A0H3GQL2

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Amino acids 369

Annotations 4

Features 16

PDB binders 7

Druggability 0.648

Overview

Basic information about this protein and its source genome.

Accession: KP13_04751
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE43714.1 ahcY
Status: annotated
Amino acids: 369
Structure source: AlphaFold + ColabFold

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0004013 Catalysis of the reaction: S-adenosyl-L-homocysteine + H2O = adenosine + L-homocysteine. GO:0006730 The chemical reactions and pathways involving the transfer of one-carbon units in various oxidation states. GO:0033353 A cyclic series of interconversions involving S-adenosyl-L-homocysteine, L-homocysteine, L-methionine and S-adenosyl-L-methionine (SAM). Couples utilization of the methyl group of SAM with recycling of the homocysteinyl group and regeneration of L-methionine.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 32.979
Human E-value: 6.62e-40
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 95.64

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 0.648

Structure A0A0H3GQL2

Pocket Pocket 2

P2Rank 0.962

Structure A0A0H3GQL2

Pocket Pocket 1

ColabFold model

FPocket 0.809 · Pocket 1

P2Rank 0.968 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 15 / 4744 genomes with a hit

Normalized 0.003

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0004013 Catalysis of the reaction: S-adenosyl-L-homocysteine + H2O = adenosine + L-homocysteine.
GO:0006730 The chemical reactions and pathways involving the transfer of one-carbon units in various oxidation states.
GO:0033353 A cyclic series of interconversions involving S-adenosyl-L-homocysteine, L-homocysteine, L-methionine and S-adenosyl-L-methionine (SAM). Couples utilization of the methyl group of SAM with recycling of the homocysteinyl group and regeneration of L-methionine.

Sequence Features

Domain/signature hits from InterPro and related databases.

16 records

Show feature table

Start	End	DB	Term	Name
9	364	Gene3D	G3DSA:3.40.50.1480	-
9	364	InterPro	IPR042172	Adenosylhomocysteinase-like superfamily
168	326	SMART	SM00997	AdoHcyase_NAD_2
168	326	InterPro	IPR015878	S-adenosyl-L-homocysteine hydrolase, NAD binding domain
9	127	Pfam	PF05221	S-adenosyl-L-homocysteine hydrolase
9	127	InterPro	IPR000043	Adenosylhomocysteinase-like
170	325	Gene3D	G3DSA:3.40.50.720	-
168	326	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
168	326	InterPro	IPR036291	NAD(P)-binding domain superfamily
9	364	PANTHER	PTHR23420	ADENOSYLHOMOCYSTEINASE
9	364	InterPro	IPR000043	Adenosylhomocysteinase-like
182	323	Pfam	PF00670	S-adenosyl-L-homocysteine hydrolase, NAD binding domain
182	323	InterPro	IPR015878	S-adenosyl-L-homocysteine hydrolase, NAD binding domain
9	364	SUPERFAMILY	SSF52283	Formate/glycerate dehydrogenase catalytic domain-like
3	368	SMART	SM00996	AdoHcyase_2
3	368	InterPro	IPR000043	Adenosylhomocysteinase-like

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_A0A0H3GQL2	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_04751	ColabFold	—	—	full sequence	—	Loaded

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
2				0.648
1				0.464

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				25.88	0.909
2				6.19	0.309

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				0.809

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	27.87	0.923
2	3.89	0.153
3	2.81	0.087

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.

157 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
9W1	5W49	P23526	394.4 Da LogP 2.74 TPSA 119.4	✓ Ro5	✓ Clean	`Cc1cc(cc(n1)[C@@H]2CCN(C2)C(=O)c3c(non3)N)Nc4cc…`
9W4	5W4B	P23526	449.5 Da LogP 2.92 TPSA 104.2	✓ Ro5	✓ Clean	`c1cc(ccc1CN2C(=O)C=NC2=O)C(=O)Nc3ccc4c(c3)sc(n4…`
ADC	1A7A	P23526	233.2 Da LogP -0.76 TPSA 110.1	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@@H]3C=CC([C@H]3O)O)N`
ADN	6APH	A0A077EDS4	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
AFX	3NJ4	P23526	279.2 Da LogP -0.89 TPSA 127.2	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](C(=O)C(=C3F)CO)O…`
NOC	1LI4	P23526	265.3 Da LogP -1.32 TPSA 130.3	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@@H]3CC([C@@H]([C@H]3O)O)CO…`
XFA	4YVF	P23526	556.5 Da LogP 4.32 TPSA 77.1	1 viol.	✓ Clean	`CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c3cc(ccc3O…`

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
CHEMBL154745	P23526	11.00	262.3 Da LogP -0.79 TPSA 117.4	✓ Ro5	✓ Clean	`Nc1nccc2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O`
CHEMBL280595	P23526	9.30	247.2 Da LogP -0.16 TPSA 113.0	✓ Ro5	✓ Clean	`C=C(C=O)OC(C=O)n1cnc2c(N)ncnc21`
CHEMBL3290657	P23526	8.89	252.2 Da LogP 0.21 TPSA 97.2	✓ Ro5	✓ Clean	`Nc1ncc(F)c2c1ncn2[C@@H]1CC[C@@H](O)[C@H]1O`
6OS	P23526	8.82	263.3 Da LogP -1.40 TPSA 130.3	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@@H]3C=C([C@H]([C@H]3O)O)CO…`
CHEMBL301499	P23526	8.82	235.2 Da LogP -0.53 TPSA 110.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1CC[C@@H](O)[C@H]1O`
CHEMBL3322562	P23526	8.82	593.0 Da LogP 4.74 TPSA 77.1	1 viol.	✓ Clean	`CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc(Cl)cc…`
CHEMBL3290658	P23526	8.66	268.7 Da LogP 0.72 TPSA 97.2	✓ Ro5	✓ Clean	`Nc1ncc(Cl)c2c1ncn2[C@@H]1CC[C@@H](O)[C@H]1O`
CHEMBL2059155	O43865	8.57	341.2 Da LogP -0.03 TPSA 117.4	✓ Ro5	✓ Clean	`Nc1ncc(Br)c2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O`
CHEMBL3290668	P23526	8.57	270.2 Da LogP 0.16 TPSA 97.2	✓ Ro5	✓ Clean	`Nc1ncc(F)c2c1ncn2[C@@H]1C(F)C[C@@H](O)[C@H]1O`
CHEMBL3753637	O43865	8.49	262.3 Da LogP -0.80 TPSA 117.4	✓ Ro5	✓ Clean	`Nc1nccc2c1ncn2C1=C[C@H](CO)[C@@H](O)[C@H]1O`
CHEMBL281476	P23526	8.48	265.2 Da LogP -1.32 TPSA 133.2	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2C(C=O)OC(C=O)CO`
CHEMBL268272	P23526	8.40	264.3 Da LogP -0.71 TPSA 117.4	✓ Ro5	✓ Clean	`Nc1nccc2c1ncn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O`
CHEMBL2115462	P23526	8.10	283.3 Da LogP -1.37 TPSA 130.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H](CO)[…`
CHEMBL3597832	P23526	8.07	607.0 Da LogP 5.13 TPSA 77.1	2 viol.	✓ Clean	`CCNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc(Cl)c…`
CHEMBL3290663	P23526	8.03	268.2 Da LogP -0.82 TPSA 117.4	✓ Ro5	✓ Clean	`Nc1ncc(F)c2c1ncn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]…`
CHEMBL3322547	P23526	7.89	596.6 Da LogP 5.19 TPSA 68.4	2 viol.	✓ Clean	`CN(C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(…`
CHEMBL3753746	O43865	7.89	341.2 Da LogP -0.04 TPSA 117.4	✓ Ro5	✓ Clean	`Nc1ncc(Br)c2c1ncn2C1=C[C@H](CO)[C@@H](O)[C@H]1O`
CHEMBL281337	P23526	7.75	264.3 Da LogP -0.71 TPSA 117.4	✓ Ro5	✓ Clean	`Nc1ccnc2c1ncn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O`
CHEMBL50728	P23526	7.66	261.3 Da LogP -0.12 TPSA 110.1	✓ Ro5	✓ Clean	`C=C[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H…`
CHEMBL50306	P23526	7.57	249.3 Da LogP -0.29 TPSA 110.1	✓ Ro5	✓ Clean	`C[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O`
CHEMBL3290665	P23526	7.55	250.2 Da LogP -0.01 TPSA 97.2	✓ Ro5	✓ Clean	`Nc1ncc(F)c2c1ncn2[C@@H]1C=C[C@@H](O)[C@H]1O`
CHEMBL284846	P23526	7.51	262.3 Da LogP -0.79 TPSA 117.4	✓ Ro5	✓ Clean	`Nc1nccc2c1ncn2C1C=C(CO)C(O)C1O`
CHEMBL147260	P23526	7.46	232.2 Da LogP -0.15 TPSA 97.2	✓ Ro5	✓ Clean	`Nc1nccc2c1ncn2C1C=C[C@@H](O)[C@H]1O`
CHEMBL3290659	P23526	7.44	248.3 Da LogP 0.38 TPSA 97.2	✓ Ro5	✓ Clean	`Cc1cnc(N)c2ncn([C@@H]3CC[C@@H](O)[C@H]3O)c12`
CHEMBL308037	P23526	7.41	265.2 Da LogP -1.77 TPSA 136.4	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C=O)[C@@H](O)[C@H]1O`
CHEMBL77518	P23526	7.41	265.2 Da LogP -1.77 TPSA 136.4	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C=O)[C@@H](O)[C@H]…`
CHEMBL2374428	P23526	7.40	265.2 Da LogP -1.32 TPSA 133.2	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H](C=O)O[C@@H](C=O)CO`
CHEMBL299961	P23526	7.39	233.2 Da LogP -0.76 TPSA 110.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C=C[C@@H](O)[C@H]1O`
CHEMBL3290662	P23526	7.39	270.2 Da LogP 0.16 TPSA 97.2	✓ Ro5	✓ Clean	`Nc1ncc(F)c2c1ncn2[C@@H]1C[C@H](F)[C@@H](O)[C@H]…`
CHEMBL3322550	P23526	7.36	621.6 Da LogP 3.56 TPSA 97.9	1 viol.	✓ Clean	`COC(=O)N1CCN(N(C)C(=O)CN(CC(=O)NCCN2CCCC2)c2cc(…`
CHEMBL3322549	P23526	7.31	641.6 Da LogP 2.75 TPSA 105.7	1 viol.	✓ Clean	`CN(C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(…`
CHEMBL3322556	P23526	7.31	583.6 Da LogP 5.33 TPSA 73.9	2 viol.	✓ Clean	`CC(C)NCCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1cc(C…`
CHEMBL3597818	P23526	7.31	683.7 Da LogP 6.98 TPSA 91.4	2 viol.	✓ Clean	`CC(C)N(CCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1cc(…`
CHEMBL3322540	P23526	7.28	595.6 Da LogP 5.43 TPSA 65.1	2 viol.	✓ Clean	`CN(C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(…`
CHEMBL3322555	P23526	7.22	569.5 Da LogP 4.94 TPSA 73.9	1 viol.	✓ Clean	`CCNCCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1cc(Cl)c…`
CHEMBL3597817	P23526	7.22	669.7 Da LogP 6.59 TPSA 91.4	2 viol.	✓ Clean	`CCN(CCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1cc(Cl)…`
CHEMBL3322554	P23526	7.16	555.5 Da LogP 4.55 TPSA 73.9	1 viol.	✓ Clean	`CNCCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1cc(Cl)cc…`
CHEMBL3597816	P23526	7.16	655.6 Da LogP 6.20 TPSA 91.4	2 viol.	✓ Clean	`CN(CCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1cc(Cl)c…`
CHEMBL53931	P23526	7.10	277.3 Da LogP -1.15 TPSA 130.3	✓ Ro5	✓ Clean	`C=C1C(CO)C(O)C(O)C1n1cnc2c(N)ncnc21`
CHEMBL3322541	P23526	7.09	609.6 Da LogP 5.82 TPSA 65.1	2 viol.	✓ Clean	`CN(C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(…`
CHEMBL296880	P23526	7.05	234.3 Da LogP -0.08 TPSA 97.2	✓ Ro5	✓ Clean	`Nc1nccc2c1ncn2C/C=C\[C@@H](O)CO`
CHEMBL606276	P23526	7.02	294.3 Da LogP -1.34 TPSA 140.9	✓ Ro5	✓ Clean	`CO/N=C/[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]…`
CHEMBL608056	P23526	7.02	389.2 Da LogP -0.02 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2C1O[C@H](/C=C/I)[C@@H](O)[C@H]1O`
CHEMBL3290655	P23526	7.01	253.2 Da LogP -0.40 TPSA 110.1	✓ Ro5	✓ Clean	`Nc1nc(F)nc2c1ncn2[C@@H]1CC[C@@H](O)[C@H]1O`
CHEMBL605902	P23526	7.00	370.4 Da LogP 0.23 TPSA 140.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2C1O[C@H](/C=N/OCc2ccccc2)[C@@H](O…`
7CY	P23526	6.96	265.3 Da LogP -1.32 TPSA 130.3	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@@H]3C[C@@H]([C@H]([C@H]3O)…`
CHEMBL2092790	P23526	6.96	297.7 Da LogP -0.22 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/Cl)[C@@H](O)[C…`
CHEMBL3322559	P23526	6.96	581.5 Da LogP 5.09 TPSA 73.9	2 viol.	✓ Clean	`CN(C(=O)CN(CC(=O)NC[C@@H]1CCCN1)c1cc(Cl)ccc1Oc1…`
CHEMBL3597821	P23526	6.96	681.7 Da LogP 6.73 TPSA 91.4	2 viol.	✓ Clean	`CN(C(=O)CN(CC(=O)NC[C@@H]1CCCN1C(=O)OC(C)(C)C)c…`
CHEMBL49908	P23526	6.96	235.2 Da LogP -0.68 TPSA 110.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2CC=C(CO)CO`
CHEMBL605900	P23526	6.96	308.3 Da LogP -0.95 TPSA 140.9	✓ Ro5	✓ Clean	`CCO/N=C/[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H…`
CHEMBL45537	P23526	6.90	205.2 Da LogP -0.04 TPSA 89.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2C/C=C\CO`
CHEMBL3322553	P23526	6.89	569.5 Da LogP 4.90 TPSA 65.1	1 viol.	✓ Clean	`CN(C)CCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1cc(Cl…`
CHEMBL2092789	P23526	6.87	342.2 Da LogP -0.06 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/Br)[C@@H](O)[C…`
CHEMBL3322561	P23526	6.82	595.6 Da LogP 5.48 TPSA 73.9	2 viol.	✓ Clean	`CN(C(=O)CN(CC(=O)NCC1CCCCN1)c1cc(Cl)ccc1Oc1ccc(…`
CHEMBL3597823	P23526	6.82	695.7 Da LogP 7.12 TPSA 91.4	2 viol.	✓ Clean	`CN(C(=O)CN(CC(=O)NCC1CCCCN1C(=O)OC(C)(C)C)c1cc(…`
CHEMBL49511	P23526	6.80	202.2 Da LogP 0.01 TPSA 77.0	✓ Ro5	✓ Clean	`Nc1nccc2c1ncn2CC#CCO`
NRN	P23526	6.80	251.2 Da LogP -1.56 TPSA 130.3	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@@H]3C[C@@H]([C@H]([C@H]3O)…`
CHEMBL50600	P23526	6.78	234.3 Da LogP -0.08 TPSA 97.2	✓ Ro5	✓ Clean	`Nc1nccc2c1ncn2CC=C(CO)CO`
CHEMBL415930	P23526	6.77	219.2 Da LogP 0.35 TPSA 89.9	✓ Ro5	✓ Clean	`C/C(=C/Cn1cnc2c(N)ncnc21)CO`
CHEMBL2115031	P23526	6.75	283.3 Da LogP -1.37 TPSA 130.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H](CO)[…`
CHEMBL3290660	P23526	6.72	270.2 Da LogP 0.35 TPSA 97.2	✓ Ro5	✓ Clean	`Nc1nc(F)c(F)c2c1ncn2[C@@H]1CC[C@@H](O)[C@H]1O`
CHEMBL419393	P23526	6.71	281.7 Da LogP -0.15 TPSA 110.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C=C(CCl)[C@@H](O)[C@H]1O`
CHEMBL3322548	P23526	6.70	610.6 Da LogP 5.24 TPSA 68.4	2 viol.	✓ Clean	`CN(C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(…`
CHEMBL416457	P23526	6.70	235.2 Da LogP -0.68 TPSA 110.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2C/C=C\[C@@H](O)CO`
CHEMBL49737	P23526	6.70	204.2 Da LogP 0.56 TPSA 77.0	✓ Ro5	✓ Clean	`Nc1nccc2c1ncn2C/C=C\CO`
CHEMBL3349025	P23526	6.65	280.2 Da LogP -1.51 TPSA 151.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C=NO)[C@@H](O)[C@H…`
CHEMBL3322545	P23526	6.64	640.6 Da LogP 3.69 TPSA 102.5	1 viol.	✓ Clean	`CN(C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(…`
CHEMBL64718	P23526	6.62	281.2 Da LogP -1.10 TPSA 130.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C(F)=C(CO)[C@@H](O)[C@H]1O`
CHEMBL77965	P23526	6.56	263.3 Da LogP -1.11 TPSA 127.2	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C[C@@H](C=O)[C@@H](O)[C@H]…`
CHEMBL494759	P23526	6.55	209.2 Da LogP -1.24 TPSA 110.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2C[C@H](O)CO`
CHEMBL3322552	P23526	6.50	609.6 Da LogP 5.82 TPSA 65.1	2 viol.	✓ Clean	`CN(C(=O)CN(CC(=O)NCCN1CCCCC1)c1cc(Cl)ccc1Oc1ccc…`
CHEMBL610148	P23526	6.50	343.7 Da LogP -1.19 TPSA 145.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2C1O[C@H](C(=O)OCCCl)[C@@H](O)[C@H…`
CHEMBL3322551	P23526	6.48	609.6 Da LogP 5.82 TPSA 65.1	2 viol.	✓ Clean	`CN(C(=O)CN(CC(=O)NCCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc…`
CHEMBL49917	P23526	6.48	205.2 Da LogP -0.04 TPSA 89.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2C/C=C/CO`
CHEMBL3322534	P23526	6.47	583.6 Da LogP 5.51 TPSA 65.1	2 viol.	✓ Clean	`CN(CCc1ccccc1)C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)…`
CHEMBL4638533	P23526	6.44	297.3 Da LogP -0.98 TPSA 130.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H](CCO)…`
CHEMBL612224	P23526	6.44	371.4 Da LogP -0.23 TPSA 145.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2C1O[C@H](C(=O)OCc2ccccc2)[C@@H](O…`
CHEMBL4635734	P23526	6.43	311.3 Da LogP -0.52 TPSA 116.3	✓ Ro5	✓ Clean	`CNc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H](CCO…`
CHEMBL3322533	P23526	6.42	561.6 Da LogP 5.60 TPSA 65.1	2 viol.	✓ Clean	`CN(C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(…`
CHEMBL1098945	P23526	6.40	369.4 Da LogP 2.83 TPSA 119.3	✓ Ro5	Alert	`Nc1ncnc2c1ncn2Cc1cc(OCC2CCCCC2)cc(O)c1O`
CHEMBL595547	P23526	6.39	281.2 Da LogP -1.89 TPSA 156.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@…`
CHEMBL310547	P23526	6.32	277.3 Da LogP -1.01 TPSA 130.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C=C(CCO)[C@@H](O)[C@H]1O`
CHEMBL295729	P23526	6.30	219.2 Da LogP 0.35 TPSA 89.9	✓ Ro5	✓ Clean	`C/C(=C\Cn1cnc2c(N)ncnc21)CO`
CHEMBL3322532	P23526	6.28	569.5 Da LogP 5.46 TPSA 65.1	2 viol.	✓ Clean	`CN(Cc1ccccc1)C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)c…`
CHEMBL3322542	P23526	6.28	637.7 Da LogP 6.99 TPSA 65.1	2 viol.	✓ Clean	`CN(C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(…`
CHEMBL611098	P23526	6.26	287.3 Da LogP -0.78 TPSA 119.3	✓ Ro5	✓ Clean	`C#C/C=C/[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H…`
CHEMBL608072	P23526	6.24	336.4 Da LogP -1.10 TPSA 139.6	✓ Ro5	✓ Clean	`CCN(CC)C(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[…`
CHEMBL610383	P23526	6.24	337.3 Da LogP -0.77 TPSA 145.6	✓ Ro5	✓ Clean	`CC(C)COC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[…`
CHEMBL296392	P23526	6.23	263.3 Da LogP 0.10 TPSA 110.1	✓ Ro5	✓ Clean	`CC[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]…`
CHEMBL3322560	P23526	6.22	581.5 Da LogP 5.09 TPSA 73.9	2 viol.	✓ Clean	`CN(C(=O)CN(CC(=O)NC[C@H]1CCCN1)c1cc(Cl)ccc1Oc1c…`
CHEMBL3597822	P23526	6.22	681.7 Da LogP 6.73 TPSA 91.4	2 viol.	✓ Clean	`CN(C(=O)CN(CC(=O)NC[C@H]1CCCN1C(=O)OC(C)(C)C)c1…`
CHEMBL3597813	P23526	6.19	609.6 Da LogP 5.82 TPSA 65.1	2 viol.	✓ Clean	`CCN(C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc…`
CHEMBL1288616	P23526	6.17	280.2 Da LogP -1.51 TPSA 151.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C=NO)[C@@H](O)[C@H]…`
CHEMBL2364569	P23526	6.17	280.2 Da LogP -1.51 TPSA 151.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](/C=N/O)[C@H](O)[C@@…`
CHEMBL3290661	P23526	6.17	270.2 Da LogP 0.16 TPSA 97.2	✓ Ro5	✓ Clean	`Nc1ncc(F)c2c1ncn2[C@@H]1C[C@@H](F)[C@@H](O)[C@H…`
CHEMBL604208	P23526	6.17	261.2 Da LogP -1.34 TPSA 119.3	✓ Ro5	✓ Clean	`C#C[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O`
CHEMBL610384	P23526	6.15	337.3 Da LogP -0.63 TPSA 145.6	✓ Ro5	✓ Clean	`CCCCOC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@…`
CHEMBL4538845	P23526	6.12	315.3 Da LogP -0.61 TPSA 116.3	✓ Ro5	✓ Clean	`CNc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H](CO)…`
CHEMBL608915	P23526	6.11	323.3 Da LogP -1.02 TPSA 145.6	✓ Ro5	✓ Clean	`CC(C)OC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C…`

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
ZINC1681686	1.000	265.2 Da LogP -1.32 TPSA 133.2	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H](C=O)O[C@H](C=O)CO`
ZINC1681687	1.000	265.2 Da LogP -1.32 TPSA 133.2	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H](C=O)O[C@H](C=O)CO`
ZINC1681688	1.000	265.2 Da LogP -1.32 TPSA 133.2	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H](C=O)O[C@@H](C=O)CO`
ZINC1681689	1.000	265.2 Da LogP -1.32 TPSA 133.2	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H](C=O)O[C@@H](C=O)CO`
ZINC18150621	1.000	262.3 Da LogP -0.79 TPSA 117.4	✓ Ro5	✓ Clean	`Nc1nccc2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@@H]1O`
ZINC2047403	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O`
ZINC2047673	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O`
ZINC21290121	1.000	262.3 Da LogP -0.79 TPSA 117.4	✓ Ro5	✓ Clean	`Nc1nccc2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O`
ZINC2169830	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC29241818	1.000	262.3 Da LogP -0.79 TPSA 117.4	✓ Ro5	✓ Clean	`Nc1nccc2c1ncn2[C@H]1C=C(CO)[C@@H](O)[C@@H]1O`
ZINC29241824	1.000	262.3 Da LogP -0.79 TPSA 117.4	✓ Ro5	✓ Clean	`Nc1nccc2c1ncn2[C@@H]1C=C(CO)[C@H](O)[C@@H]1O`
ZINC29241832	1.000	262.3 Da LogP -0.79 TPSA 117.4	✓ Ro5	✓ Clean	`Nc1nccc2c1ncn2[C@H]1C=C(CO)[C@H](O)[C@@H]1O`
ZINC31793749	1.000	262.3 Da LogP -0.79 TPSA 117.4	✓ Ro5	✓ Clean	`Nc1nccc2c1ncn2[C@@H]1C=C(CO)[C@H](O)[C@H]1O`
ZINC3201876	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O`
ZINC3201878	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC370772	1.000	209.2 Da LogP -1.24 TPSA 110.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2C[C@H](O)CO`
ZINC370776	1.000	209.2 Da LogP -1.24 TPSA 110.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2C[C@@H](O)CO`
ZINC3830178	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O`
ZINC3830179	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O`
ZINC3978047	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O`
ZINC3978048	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@H]1O`
ZINC3978049	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O`
ZINC4048240	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC8580514	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O`
ZINC895113	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O`
ZINC896706	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O`
ZINC970363	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O`
ZINC4188096	0.974	297.3 Da LogP -2.62 TPSA 159.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](…`
ZINC4188103	0.974	297.3 Da LogP -2.62 TPSA 159.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC4188112	0.974	297.3 Da LogP -2.62 TPSA 159.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](…`
ZINC4188116	0.974	297.3 Da LogP -2.62 TPSA 159.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC101227935	0.837	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1N`
ZINC1868288	0.837	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1N`
ZINC39294072	0.837	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1N`
ZINC53204366	0.837	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1N`
ZINC57675642	0.837	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N`
ZINC57675644	0.837	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1N`
ZINC57675648	0.837	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1N`
ZINC57675649	0.837	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC71250611	0.837	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1N`
ZINC4809089	0.833	283.3 Da LogP -1.04 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](S)[C@H]1O`
ZINC4809090	0.833	283.3 Da LogP -1.04 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](S)[C@H]1O`
ZINC4809091	0.833	283.3 Da LogP -1.04 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](S)[C@@H]1O`
ZINC4809092	0.833	283.3 Da LogP -1.04 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](S)[C@@H]…`
ZINC5139067	0.829	283.3 Da LogP -1.04 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS)[C@@H](O)[C@H]1O`
ZINC22805	0.818	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F`
ZINC3827883	0.818	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1F`
ZINC5163038	0.818	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F`
ZINC66155300	0.818	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1F`
ZINC83323919	0.818	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1F`

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.