Protein profile

PA5497

ribonucleoside-diphosphate reductase

Genome: NC_002516.2

Gene: PA5497 nrdJa Structure source: AlphaFold UniProt Q9HT76

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Amino acids 734

Annotations 7

Features 22

PDB binders 16

Druggability 0.588

Overview

Basic information about this protein and its source genome.

Accession: PA5497
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA5497 nrdJa
Status: annotated
Amino acids: 734
Structure source: AlphaFold

1.17.4.1

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0031419 Binding to cobalamin (vitamin B12), a water-soluble vitamin characterized by possession of a corrin nucleus containing a cobalt atom. GO:0004748 Catalysis of the reaction: 2'-deoxyribonucleoside diphosphate + thioredoxin disulfide + H2O = ribonucleoside diphosphate + thioredoxin. Thioredoxin disulfide is the oxidized form of thioredoxin. GO:0009263 The chemical reactions and pathways resulting in the formation of a deoxyribonucleotide, a compound consisting of deoxyribonucleoside (a base linked to a deoxyribose sugar) esterified with a phosphate group at either the 3' or 5'-hydroxyl group of the sugar. GO:0071897 The biosynthetic process resulting in the formation of DNA. GO:0000166 Binding to a nucleotide, any compound consisting of a nucleoside that is esterified with (ortho)phosphate or an oligophosphate at any hydroxyl group on the ribose or deoxyribose.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 24.486
Human E-value: 7.08e-31
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Cytoplasmic

Selected Druggability evidence

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.

FPocket 0.588

Structure –

Pocket –

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)

1.17.4.1

Gene Ontology (GO)

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0031419 Binding to cobalamin (vitamin B12), a water-soluble vitamin characterized by possession of a corrin nucleus containing a cobalt atom.
GO:0004748 Catalysis of the reaction: 2'-deoxyribonucleoside diphosphate + thioredoxin disulfide + H2O = ribonucleoside diphosphate + thioredoxin. Thioredoxin disulfide is the oxidized form of thioredoxin.
GO:0009263 The chemical reactions and pathways resulting in the formation of a deoxyribonucleotide, a compound consisting of deoxyribonucleoside (a base linked to a deoxyribose sugar) esterified with a phosphate group at either the 3' or 5'-hydroxyl group of the sugar.
GO:0071897 The biosynthetic process resulting in the formation of DNA.
GO:0000166 Binding to a nucleotide, any compound consisting of a nucleoside that is esterified with (ortho)phosphate or an oligophosphate at any hydroxyl group on the ribose or deoxyribose.

Sequence Features

Domain/signature hits from InterPro and related databases.

22 records

Show feature table

Start	End	DB	Term	Name
95	671	CDD	cd02888	RNR_II_dimer
95	671	InterPro	IPR013344	Ribonucleotide reductase, adenosylcobalamin-dependent
412	434	PRINTS	PR01183	Ribonucleotide reductase large chain signature
412	434	InterPro	IPR000788	Ribonucleotide reductase large subunit, C-terminal
197	216	PRINTS	PR01183	Ribonucleotide reductase large chain signature
197	216	InterPro	IPR000788	Ribonucleotide reductase large subunit, C-terminal
374	397	PRINTS	PR01183	Ribonucleotide reductase large chain signature
374	397	InterPro	IPR000788	Ribonucleotide reductase large subunit, C-terminal
336	347	PRINTS	PR01183	Ribonucleotide reductase large chain signature
336	347	InterPro	IPR000788	Ribonucleotide reductase large subunit, C-terminal
440	463	PRINTS	PR01183	Ribonucleotide reductase large chain signature
440	463	InterPro	IPR000788	Ribonucleotide reductase large subunit, C-terminal
528	555	PRINTS	PR01183	Ribonucleotide reductase large chain signature
528	555	InterPro	IPR000788	Ribonucleotide reductase large subunit, C-terminal
14	672	FunFam	G3DSA:3.20.70.20:FF:000040	Vitamin B12-dependent ribonucleotide reductase
43	678	NCBIfam	TIGR02504	adenosylcobalamin-dependent ribonucleoside-diphosphate reductase
43	678	InterPro	IPR013344	Ribonucleotide reductase, adenosylcobalamin-dependent
123	669	Pfam	PF02867	Ribonucleotide reductase, barrel domain
123	669	InterPro	IPR000788	Ribonucleotide reductase large subunit, C-terminal
15	725	PANTHER	PTHR43371	VITAMIN B12-DEPENDENT RIBONUCLEOTIDE REDUCTASE
14	672	Gene3D	G3DSA:3.20.70.20	-
35	710	SUPERFAMILY	SSF51998	PFL-like glycyl radical enzymes

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 PA5497	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
21				0.413
5				0.307
4				0.201

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.

75 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
2A5	3K8T	P21524	455.3 Da LogP -1.11 TPSA 232.6	2 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
3X4	4X3V	P23921	418.5 Da LogP -0.12 TPSA 158.9	✓ Ro5	✓ Clean	`CC(C)(C(=O)NCCCC[C@H](C(=O)O)N)NC(=O)CN1C(=O)c2…`
5AD	3O0N	O33839	251.2 Da LogP -0.95 TPSA 119.3	✓ Ro5	✓ Clean	`C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O`
7LL	5TUS	P23921	306.3 Da LogP 3.01 TPSA 81.9	✓ Ro5	Alert	`c1ccc2c(c1)ccc(c2/C=N\NC(=O)c3ccccc3O)O`
ADN	3O0Q	O33839	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)…`
ANP	2CVT	P21524	506.2 Da LogP -2.06 TPSA 281.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
DCP	1PEO	Q08698	467.2 Da LogP -1.18 TPSA 250.2	2 viol.	✓ Clean	`C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO[P@@](=…`
DGT	2BQ1	Q08698	507.2 Da LogP -1.31 TPSA 278.9	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(O)O…`
DTP	1PEU	Q08698	491.2 Da LogP -0.60 TPSA 258.9	2 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@]…`
E4X	6L3R	P23921	488.4 Da LogP 4.10 TPSA 105.1	✓ Ro5	✓ Clean	`C[C@H](c1cccc2c1cccc2)[C@@H](C3=NNC(=O)O3)NS(=O…`
E6O	6L7L	P23921	476.9 Da LogP 2.43 TPSA 148.2	✓ Ro5	✓ Clean	`C[C@H](c1cccc2c1CCC2)[C@@H](C3=NNC(=O)O3)NS(=O)…`
EJ6	6LKM	P23921	511.0 Da LogP 3.42 TPSA 117.5	1 viol.	✓ Clean	`Cc1ccc(c(c1C)[C@@H](C)[C@@H](C2=NNC(=O)O2)NS(=O…`
GCQ	2EUD	P21524	423.2 Da LogP -1.05 TPSA 203.7	✓ Ro5	✓ Clean	`C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO[P@]…`
MRT	2ZLG	P21524	1031.2 Da LogP 4.98 TPSA 286.9	3 viol.	✓ Clean	`CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](…`
N5P	3RSR	P21524	518.2 Da LogP 1.54 TPSA 237.3	2 viol.	✓ Clean	`c1cc2c(ccn2C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(…`
TTP	3HNC	P23921	482.2 Da LogP -1.16 TPSA 244.1	2 viol.	✓ Clean	`CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@]…`

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
CHEMBL3235141	P23921	—	342.3 Da LogP 0.10 TPSA 115.5	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CNCc3ccco3)[C@@H](O)C2(F)F…`
CHEMBL3235142	P23921	—	373.4 Da LogP -1.07 TPSA 122.7	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CNCCN3CCCC3=O)[C@@H](O)C2(…`
CHEMBL3235143	P23921	—	370.4 Da LogP -0.20 TPSA 120.2	✓ Ro5	✓ Clean	`C[C@H](NC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@…`
CHEMBL3235144	P23921	—	368.3 Da LogP -0.57 TPSA 111.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CN3CCn4nccc4C3)[C@@H](O)C2…`
CHEMBL4059739	P23921	—	399.2 Da LogP 4.08 TPSA 70.9	✓ Ro5	Alert	`COc1cc(Br)ccc1C(=O)N/N=C/c1c(O)ccc2ccccc12`
CHEMBL4067105	P23921	—	306.3 Da LogP 3.01 TPSA 81.9	✓ Ro5	Alert	`O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccccc1O`
CHEMBL4073197	P23921	—	339.8 Da LogP 3.54 TPSA 87.7	✓ Ro5	Alert	`Nc1ccc(C(=O)N/N=C/c2c(O)ccc3ccccc23)cc1Cl`
CHEMBL4100050	P23921	—	306.3 Da LogP 3.01 TPSA 81.9	✓ Ro5	✓ Clean	`O=C(N/N=C/c1ccc2cc(O)ccc2c1)c1ccccc1O`
GEO	P23921	—	263.2 Da LogP -1.29 TPSA 110.6	✓ Ro5	✓ Clean	`C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)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
ZINC13434879	1.000	491.2 Da LogP -0.60 TPSA 258.9	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO[P@@](=O)…`
ZINC13434881	1.000	491.2 Da LogP -0.60 TPSA 258.9	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@H](CO[P@@](=O)(…`
ZINC13434883	1.000	491.2 Da LogP -0.60 TPSA 258.9	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO[P@@](=O…`
ZINC13434884	1.000	491.2 Da LogP -0.60 TPSA 258.9	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO[P@@](=O)…`
ZINC33979251	1.000	482.2 Da LogP -1.16 TPSA 244.1	2 viol.	✓ Clean	`Cc1cn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@@…`
ZINC8215662	1.000	491.2 Da LogP -0.60 TPSA 258.9	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@@](=O)…`
ZINC8664605	1.000	491.2 Da LogP -0.60 TPSA 258.9	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO[P@@](=O…`
ZINC12495199	0.981	411.2 Da LogP -0.72 TPSA 212.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO[P@@](=O…`
ZINC13434873	0.981	411.2 Da LogP -0.72 TPSA 212.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO[P@@](=O)…`
ZINC13434875	0.981	411.2 Da LogP -0.72 TPSA 212.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@H](CO[P@@](=O)(…`
ZINC13434876	0.981	411.2 Da LogP -0.72 TPSA 212.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO[P@](=O)…`
ZINC13434878	0.981	411.2 Da LogP -0.72 TPSA 212.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO[P@@](=O)…`
ZINC8215728	0.981	411.2 Da LogP -0.72 TPSA 212.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@@](=O)…`
ZINC196576711	0.842	490.2 Da LogP -0.63 TPSA 264.7	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C[C@H](N)[C@H](CO[P@@](=O)…`
ZINC12958401	0.833	331.2 Da LogP -0.83 TPSA 165.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@@H](COP(=O)(O)…`
ZINC13538980	0.833	331.2 Da LogP -0.83 TPSA 165.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@@H](COP(=O)(O…`
ZINC13538982	0.833	331.2 Da LogP -0.83 TPSA 165.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@@H](COP(=O)(O)…`
ZINC1532626	0.833	331.2 Da LogP -0.83 TPSA 165.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](COP(=O)(O)…`
ZINC1713574	0.833	331.2 Da LogP -0.83 TPSA 165.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O…`
ZINC3869813	0.833	331.2 Da LogP -0.83 TPSA 165.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@H](COP(=O)(O)O…`
ZINC3869814	0.833	331.2 Da LogP -0.83 TPSA 165.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@H](COP(=O)(O)O)…`
ZINC3869815	0.833	331.2 Da LogP -0.83 TPSA 165.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@H](COP(=O)(O)O…`
ZINC8217141	0.807	492.2 Da LogP -0.48 TPSA 253.1	2 viol.	✓ Clean	`O=P(O)(O)O[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H…`
ZINC12501218	0.733	491.2 Da LogP -0.60 TPSA 258.9	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@…`
ZINC12501706	0.733	475.2 Da LogP 0.43 TPSA 238.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO[P@](=O)(O)O[P@@…`
ZINC12501708	0.733	475.2 Da LogP 0.43 TPSA 238.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1CC[C@H](CO[P@@](=O)(O)O[P@…`
ZINC13540909	0.733	491.2 Da LogP -0.60 TPSA 258.9	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@…`
ZINC12360002	0.729	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	0.729	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	0.729	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	0.729	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	0.729	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	0.729	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	0.729	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019	0.729	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	0.729	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.729	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	0.729	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC138163261	0.721	490.2 Da LogP 0.01 TPSA 246.0	2 viol.	✓ Clean	`Nc1ncnc2c1ccn2[C@@H]1C[C@H](O)[C@H](CO[P@@](=O)…`
ZINC62613203	0.721	492.2 Da LogP -0.89 TPSA 252.8	2 viol.	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO[P@@]…`
ZINC62613207	0.721	492.2 Da LogP -0.89 TPSA 252.8	2 viol.	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@H](CO[P@@](…`
ZINC62613214	0.721	492.2 Da LogP -0.89 TPSA 252.8	2 viol.	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO[P@@]…`
ZINC72370084	0.675	397.4 Da LogP 3.89 TPSA 113.1	✓ Ro5	Alert	`N=C(N/N=C/c1c(O)ccc2ccccc12)N/N=C/c1c(O)ccc2ccc…`
ZINC12503703	0.672	427.2 Da LogP -1.42 TPSA 232.3	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@@H](CO[P@@](=O)(…`
ZINC8215878	0.672	427.2 Da LogP -1.42 TPSA 232.3	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O…`
ZINC111485802	0.667	491.2 Da LogP -0.60 TPSA 258.9	2 viol.	✓ Clean	`Nc1ncc2ncn([C@@H]3C[C@H](O)[C@H](CO[P@@](=O)(O)…`
ZINC13522804	0.661	332.2 Da LogP -0.71 TPSA 160.1	✓ Ro5	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)C[C@@…`
ZINC1682160	0.659	414.5 Da LogP 4.24 TPSA 89.2	✓ Ro5	Alert	`Oc1ccc2ccccc2c1/C=N/NC(=S)N/N=C/c1c(O)ccc2ccccc…`
ZINC17312285	0.659	414.5 Da LogP 4.24 TPSA 89.2	✓ Ro5	Alert	`Oc1ccc2ccccc2c1/C=N\NC(=S)N/N=C/c1c(O)ccc2ccccc…`
ZINC4721014	0.659	414.5 Da LogP 4.24 TPSA 89.2	✓ Ro5	Alert	`Oc1ccc2ccccc2c1/C=N\NC(=S)N/N=C\c1c(O)ccc2ccccc…`

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.