Protein profile

PA0268

transcriptional regulator

Genome: NC_002516.2

Gene: PA0268 Structure source: AlphaFold UniProt Q9I6M2

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Amino acids 473

Annotations 6

Features 24

PDB binders 21

Druggability 0.78

Overview

Basic information about this protein and its source genome.

Accession: PA0268
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA0268
Status: annotated
Amino acids: 473
Structure source: AlphaFold

GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid). GO:0003700 A transcription regulator activity that modulates transcription of gene sets via selective and non-covalent binding to a specific double-stranded genomic DNA sequence (sometimes referred to as a motif) within a cis-regulatory region. Regulatory regions include promoters (proximal and distal) and enhancers. Genes are transcriptional units, and include bacterial operons. GO:0030170 Binding to pyridoxal 5' phosphate, 3-hydroxy-5-(hydroxymethyl)-2-methyl4-pyridine carboxaldehyde 5' phosphate, the biologically active form of vitamin B6. GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic. GO:0006355 Any process that modulates the frequency, rate or extent of cellular DNA-templated transcription. GO:0009058 A cellular process consisting of the biochemical pathways by which a living organism synthesizes chemical substances. This typically represents the energy-requiring part of metabolism in which simpler substances are transformed into more complex ones.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 28.058
Human E-value: 1.96e-06
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 0.78

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

6 GO

Gene Ontology (GO)

GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid).
GO:0003700 A transcription regulator activity that modulates transcription of gene sets via selective and non-covalent binding to a specific double-stranded genomic DNA sequence (sometimes referred to as a motif) within a cis-regulatory region. Regulatory regions include promoters (proximal and distal) and enhancers. Genes are transcriptional units, and include bacterial operons.
GO:0030170 Binding to pyridoxal 5' phosphate, 3-hydroxy-5-(hydroxymethyl)-2-methyl4-pyridine carboxaldehyde 5' phosphate, the biologically active form of vitamin B6.
GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.
GO:0006355 Any process that modulates the frequency, rate or extent of cellular DNA-templated transcription.
GO:0009058 A cellular process consisting of the biochemical pathways by which a living organism synthesizes chemical substances. This typically represents the energy-requiring part of metabolism in which simpler substances are transformed into more complex ones.

Sequence Features

Domain/signature hits from InterPro and related databases.

24 records

Show feature table

Start	End	DB	Term	Name
12	109	Gene3D	G3DSA:1.10.10.10	-
12	109	InterPro	IPR036388	Winged helix-like DNA-binding domain superfamily
3	472	PANTHER	PTHR46577	HTH-TYPE TRANSCRIPTIONAL REGULATORY PROTEIN GABR
110	465	Gene3D	G3DSA:3.40.640.10	-
110	465	InterPro	IPR015421	Pyridoxal phosphate-dependent transferase, major domain
13	77	CDD	cd07377	WHTH_GntR
13	77	InterPro	IPR000524	Transcription regulator HTH, GntR
117	469	CDD	cd00609	AAT_like
10	80	SUPERFAMILY	SSF46785	Winged helix DNA-binding domain
10	80	InterPro	IPR036390	Winged helix DNA-binding domain superfamily
11	79	ProSiteProfiles	PS50949	GntR-type HTH domain profile.
11	79	InterPro	IPR000524	Transcription regulator HTH, GntR
17	76	SMART	SM00345	gntr3
17	76	InterPro	IPR000524	Transcription regulator HTH, GntR
15	76	Pfam	PF00392	Bacterial regulatory proteins, gntR family
15	76	InterPro	IPR000524	Transcription regulator HTH, GntR
117	472	SUPERFAMILY	SSF53383	PLP-dependent transferases
117	472	InterPro	IPR015424	Pyridoxal phosphate-dependent transferase
140	392	Pfam	PF00155	Aminotransferase class I and II
140	392	InterPro	IPR004839	Aminotransferase, class I/classII
36	50	PRINTS	PR00035	GntR bacterial regulatory protein HTH signature
36	50	InterPro	IPR000524	Transcription regulator HTH, GntR
50	66	PRINTS	PR00035	GntR bacterial regulatory protein HTH signature
50	66	InterPro	IPR000524	Transcription regulator HTH, GntR

3D Structure

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

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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 PA0268	AlphaFold	—	—	full sequence	—	Viewing

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

Pockets (FPOCKET)

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

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
1				0.78

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.

171 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
09M	3UE8	Q8N5Z0	407.3 Da LogP 1.87 TPSA 154.1	✓ Ro5	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3ccccc3N(C2=O)O…`
0K5	4GE7	Q8N5Z0	499.4 Da LogP 3.66 TPSA 163.4	✓ Ro5	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cc(ccc3N(C2=O)…`
0KE	4GE4	Q8N5Z0	437.3 Da LogP 1.88 TPSA 163.4	✓ Ro5	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3ccc(cc3N(C2=O)…`
0L0	4GE9	Q8N5Z0	527.5 Da LogP 3.47 TPSA 163.4	1 viol.	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cc(c(cc3N(C2=O…`
0LD	4GEB	Q8N5Z0	473.4 Da LogP 2.05 TPSA 172.0	✓ Ro5	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cn(nc3N(C2=O)O…`
0X1	4GDY	Q8N5Z0	523.4 Da LogP 3.60 TPSA 171.3	1 viol.	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cc(ccc3N4C2=NN…`
3EE	3WX9	O57946	207.2 Da LogP 0.50 TPSA 97.5	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)CC(=O)C(=O)O)N`
76U	5T4K	P94426	366.3 Da LogP 1.00 TPSA 149.2	✓ Ro5	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCC(=O)O)CF)O`
7AR	5TF5	Q8N5Z0	364.2 Da LogP 3.29 TPSA 74.7	✓ Ro5	✓ Clean	`c1ccc(cc1)C[C@H](C(=O)O)N2C(=O)c3cc(c(cc3C2=O)C…`
ABU	5X03	P94426	103.1 Da LogP -0.19 TPSA 63.3	✓ Ro5	✓ Clean	`C(CC(=O)O)CN`
AKG	3AOW	O57946	146.1 Da LogP -0.50 TPSA 91.7	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)C(=O)O`
BF5	2XH1	Q8N5Z0	363.4 Da LogP -0.55 TPSA 105.3	✓ Ro5	✓ Clean	`C[C@H]1COC2=C3N1C=C(C(=C3CC(=C2N4CCN(CC4)N)F)O)…`
G9A	3WX9	O57946	130.1 Da LogP 0.10 TPSA 74.6	✓ Ro5	✓ Clean	`C(/C=C/C(=O)O)C(=O)O`
KYA	3AV7	O57946	189.2 Da LogP 1.64 TPSA 70.4	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(cc(n2)C(=O)O)O`
KYN	2R2N	Q8N5Z0	208.2 Da LogP 0.25 TPSA 106.4	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N`
MVQ	6T8Q	Q8N5Z0	453.6 Da LogP 2.57 TPSA 89.4	✓ Ro5	✓ Clean	`CN1C(=O)c2c(sc(n2)N3CCC[C@@H]3C(=O)NCc4ccccc4)N…`
MVT	6T8P	Q8N5Z0	441.5 Da LogP 4.74 TPSA 72.0	✓ Ro5	✓ Clean	`CC(C)[C@@H](Cc1nnc(s1)NS(=O)(=O)c2cc(cc(c2)F)F)…`
N5F	3CBF	Q72LL6	392.3 Da LogP 0.50 TPSA 186.5	1 viol.	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCCC(=O)O)C(=…`
PGU	2ZYJ	Q72LL6	378.3 Da LogP 0.11 TPSA 186.5	1 viol.	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCC(=O)O)C(=O…`
PMP	2R2N	Q8N5Z0	248.2 Da LogP 0.16 TPSA 125.9	✓ Ro5	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)CN)O`
QL4	6UXZ	P94426	438.4 Da LogP 2.44 TPSA 158.8	✓ Ro5	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](CCC(=O)O)C…`

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
CHEMBL2347110	Q8N5Z0	8.80	298.3 Da LogP 1.89 TPSA 75.8	✓ Ro5	✓ Clean	`COc1cc2c(cc1Cc1ccccc1)C[C@H](N)C(=O)N2O`
CHEMBL2321943	Q8N5Z0	8.78	300.3 Da LogP 2.09 TPSA 85.0	✓ Ro5	✓ Clean	`COc1cc2c(cc1Oc1ccccc1)C[C@H](N)C(=O)N2O`
CHEMBL2347108	Q8N5Z0	8.72	244.3 Da LogP 0.48 TPSA 84.4	✓ Ro5	✓ Clean	`N[C@H]1Cc2cn(-c3ccccc3)nc2N(O)C1=O`
CHEMBL5837150	Q8N5Z0	8.40	481.5 Da LogP 3.80 TPSA 91.0	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)[nH]c(C(F)(…`
CHEMBL6000301	Q8N5Z0	8.36	452.6 Da LogP 2.67 TPSA 83.4	✓ Ro5	✓ Clean	`Cn1c(N2CCCCC2)nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3…`
CHEMBL5972208	Q8N5Z0	8.33	424.4 Da LogP 3.07 TPSA 127.1	✓ Ro5	✓ Clean	`Cc1noc(-c2nc3sc([C@H]4CCCN4C(=O)Oc4ccccc4)nc3c(…`
CHEMBL5995858	Q8N5Z0	8.32	501.5 Da LogP 2.76 TPSA 119.0	1 viol.	✓ Clean	`Cc1noc(-c2nc3sc(N4CCC[C@@H]4C(=O)NCc4ccccc4)nc3…`
CHEMBL5992336	Q8N5Z0	8.31	408.5 Da LogP 1.93 TPSA 84.5	✓ Ro5	✓ Clean	`Cn1ccn2c(=O)c3nc(N4CCC[C@@H]4C(=O)NCc4ccccc4)sc…`
CHEMBL3220810	Q8N5Z0	8.29	324.3 Da LogP 1.92 TPSA 95.2	✓ Ro5	✓ Clean	`COc1cccc(Oc2ccc3c(c2)CC(N)c2n[nH]c(=O)n2-3)c1`
CHEMBL5893418	Q8N5Z0	8.27	445.5 Da LogP 3.34 TPSA 80.1	✓ Ro5	✓ Clean	`Cn1c(-c2ccccc2)nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc…`
CHEMBL5847381	Q8N5Z0	8.25	496.5 Da LogP 3.21 TPSA 93.0	✓ Ro5	✓ Clean	`Cn1c(C(F)(F)c2ccccn2)nc2sc(N3CCC[C@@H]3C(=O)NCc…`
CHEMBL5911861	Q8N5Z0	8.25	412.5 Da LogP 1.74 TPSA 83.4	✓ Ro5	✓ Clean	`CN(C)c1nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)nc2c(=…`
CHEMBL5870985	Q8N5Z0	8.22	449.5 Da LogP 3.47 TPSA 91.0	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)[nH]c(-c3cc…`
CHEMBL6018146	Q8N5Z0	8.21	421.5 Da LogP 3.58 TPSA 112.0	✓ Ro5	✓ Clean	`Cc1cccc(OC(=O)N2CCC[C@@H]2c2nc3c(=O)[nH]c(C4(C#…`
CHEMBL5830731	Q8N5Z0	8.16	423.4 Da LogP 2.68 TPSA 91.0	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)[nH]c(C(F)(…`
CHEMBL2321944	Q8N5Z0	8.15	270.3 Da LogP 2.08 TPSA 75.8	✓ Ro5	✓ Clean	`N[C@H]1Cc2cc(Oc3ccccc3)ccc2N(O)C1=O`
CHEMBL5765391	Q8N5Z0	8.15	481.5 Da LogP 3.62 TPSA 80.1	✓ Ro5	✓ Clean	`Cn1c(-c2c(F)cccc2F)nc2sc(N3CCC[C@@H]3C(=O)NCc3c…`
CHEMBL5834383	Q8N5Z0	8.15	481.5 Da LogP 4.17 TPSA 91.0	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)[C@H]1CCCN1c1nc2c(=O)[nH]c(-c3ccc…`
CHEMBL5847771	Q8N5Z0	8.14	451.5 Da LogP 2.03 TPSA 119.0	✓ Ro5	✓ Clean	`Cc1noc(-c2nc3sc(N4CCC[C@@H]4C(=O)NCc4ccccc4)nc3…`
CHEMBL5841345	Q8N5Z0	8.12	413.5 Da LogP 1.89 TPSA 111.2	✓ Ro5	✓ Clean	`CC(C)(O)c1nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)nc2…`
CHEMBL2049092	Q8N5Z0	8.11	208.2 Da LogP 0.30 TPSA 75.8	✓ Ro5	✓ Clean	`COc1ccc2c(c1)N(O)C(=O)[C@@H](N)C2`
CHEMBL5749610	Q8N5Z0	8.10	454.6 Da LogP 1.51 TPSA 92.6	✓ Ro5	✓ Clean	`Cn1c(N2CCOCC2)nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3…`
CHEMBL5794257	Q8N5Z0	8.10	562.5 Da LogP 3.65 TPSA 83.4	1 viol.	✓ Clean	`CN(CCn1c(C(F)(F)F)nc2sc(N3CCC[C@@H]3C(=O)NCc3cc…`
CHEMBL5877034	Q8N5Z0	8.09	445.5 Da LogP 3.02 TPSA 80.1	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)n3c(nc2s1)C…`
CHEMBL5883304	Q8N5Z0	8.07	414.5 Da LogP 3.72 TPSA 88.2	✓ Ro5	✓ Clean	`O=C(Oc1ccccc1)N1CCC[C@@H]1c1nc2c(=O)[nH]c(C3(CF…`
CHEMBL5947856	Q8N5Z0	8.06	427.5 Da LogP 2.63 TPSA 80.1	✓ Ro5	✓ Clean	`Cn1c(C2(F)CC2)nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3…`
CHEMBL6036435	Q8N5Z0	8.06	463.5 Da LogP 3.48 TPSA 80.1	✓ Ro5	✓ Clean	`Cn1c(-c2ccccc2F)nc2sc(N3CCC[C@@H]3C(=O)NCc3cccc…`
CHEMBL3660154	Q8N5Z0	8.05	288.3 Da LogP 0.55 TPSA 93.6	✓ Ro5	✓ Clean	`COc1cccc(Cn2cc3c(n2)N(O)C(=O)[C@@H](N)C3)c1`
CHEMBL5857404	Q8N5Z0	8.05	467.5 Da LogP 3.61 TPSA 91.0	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)[nH]c(-c3c(…`
CHEMBL5948782	Q8N5Z0	8.01	415.5 Da LogP 2.87 TPSA 91.0	✓ Ro5	✓ Clean	`CC(C)(F)c1nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)nc2…`
CHEMBL5774641	Q8N5Z0	8.00	397.5 Da LogP 2.60 TPSA 80.1	✓ Ro5	✓ Clean	`CCc1nc2sc(N3CCC[C@@H]3C(=O)CNc3ccccc3)nc2c(=O)n…`
CHEMBL5829522	Q8N5Z0	8.00	483.6 Da LogP 2.64 TPSA 98.6	✓ Ro5	✓ Clean	`COCc1nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)nc2c(=O)…`
CHEMBL5816205	Q8N5Z0	7.96	507.5 Da LogP 3.51 TPSA 89.4	1 viol.	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)n(C3CCOCC3)…`
CHEMBL5852024	Q8N5Z0	7.96	503.6 Da LogP 3.50 TPSA 89.4	1 viol.	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)n(CC3CCOCC3…`
CHEMBL5898768	Q8N5Z0	7.96	426.5 Da LogP 2.50 TPSA 92.2	✓ Ro5	✓ Clean	`CC(C)Nc1nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)nc2c(…`
CHEMBL3660149	Q8N5Z0	7.94	272.3 Da LogP 0.62 TPSA 84.4	✓ Ro5	✓ Clean	`Cn1nc2c(c1Cc1ccccc1)C[C@H](N)C(=O)N2O`
CHEMBL2347115	Q8N5Z0	7.92	258.3 Da LogP 0.54 TPSA 84.4	✓ Ro5	✓ Clean	`N[C@H]1Cc2c(cnn2Cc2ccccc2)N(O)C1=O`
CHEMBL5783518	Q8N5Z0	7.92	450.5 Da LogP 3.82 TPSA 83.0	✓ Ro5	✓ Clean	`CCNc1nc(C(F)(F)F)nc2nc(N3CCC[C@@H]3C(=O)NCc3ccc…`
CHEMBL5824661	Q8N5Z0	7.92	431.5 Da LogP 4.16 TPSA 80.2	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2ncnc(Oc3ccccc3)c…`
CHEMBL5938021	Q8N5Z0	7.92	437.5 Da LogP 2.02 TPSA 129.9	✓ Ro5	✓ Clean	`Cc1noc(-c2nc3sc(N4CCC[C@@H]4C(=O)NCc4ccccc4)nc3…`
CHEMBL5850131	Q8N5Z0	7.89	448.5 Da LogP 3.88 TPSA 79.0	✓ Ro5	✓ Clean	`O=C(Cc1ccccc1)N1CCC[C@@H]1c1nc2c(=O)[nH]c(C3(C(…`
CHEMBL5984732	Q8N5Z0	7.89	493.6 Da LogP 3.94 TPSA 89.5	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2nc(COC3CCOCC3)nc…`
CHEMBL2047851	Q8N5Z0	7.85	178.2 Da LogP 0.29 TPSA 66.6	✓ Ro5	✓ Clean	`N[C@H]1Cc2ccccc2N(O)C1=O`
CHEMBL5820200	Q8N5Z0	7.85	499.5 Da LogP 3.76 TPSA 80.1	✓ Ro5	✓ Clean	`Cn1c(-c2c(F)cc(F)cc2F)nc2sc(N3CCC[C@@H]3C(=O)NC…`
CHEMBL6025579	Q8N5Z0	7.85	440.6 Da LogP 2.30 TPSA 83.4	✓ Ro5	✓ Clean	`C[C@H](c1nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)nc2c…`
CHEMBL6042491	Q8N5Z0	7.85	454.5 Da LogP 4.66 TPSA 88.2	✓ Ro5	✓ Clean	`O=C(Oc1ccccc1)N1CCC[C@@H]1c1nc2c(=O)[nH]c(-c3cc…`
CHEMBL6055302	Q8N5Z0	7.85	412.5 Da LogP 3.00 TPSA 97.4	✓ Ro5	✓ Clean	`CC1(c2nc3sc([C@H]4CCCN4C(=O)Oc4ccccc4)nc3c(=O)[…`
CHEMBL5790301	Q8N5Z0	7.82	449.0 Da LogP 4.13 TPSA 78.1	✓ Ro5	✓ Clean	`CC(C)(F)c1[nH]c(=O)c2nc(N3CCC[C@@H]3C(=O)NCc3cc…`
CHEMBL5791994	Q8N5Z0	7.82	483.0 Da LogP 4.73 TPSA 78.1	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)[nH]c(-c3cc…`
CHEMBL5913720	Q8N5Z0	7.82	384.5 Da LogP 3.84 TPSA 88.2	✓ Ro5	✓ Clean	`CC(C)c1nc2sc([C@H]3CCCN3C(=O)Oc3ccccc3)nc2c(=O)…`
CHEMBL5966345	Q8N5Z0	7.82	411.5 Da LogP 1.88 TPSA 97.2	✓ Ro5	✓ Clean	`CC(=O)c1nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)nc2c(…`
CHEMBL6061865	Q8N5Z0	7.82	385.5 Da LogP 2.64 TPSA 91.0	✓ Ro5	✓ Clean	`CC(C)c1nc2sc(N(C)[C@H](C)C(=O)NCc3ccccc3)nc2c(=…`
CHEMBL5968514	Q8N5Z0	7.80	469.5 Da LogP 2.17 TPSA 119.0	✓ Ro5	✓ Clean	`Cc1noc(-c2nc3sc(N4CCC[C@@H]4C(=O)NCc4ccc(F)cc4)…`
CHEMBL6014585	Q8N5Z0	7.80	423.5 Da LogP 3.25 TPSA 80.1	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)n(C3CCCC3)c…`
CHEMBL6016360	Q8N5Z0	7.80	423.5 Da LogP 3.04 TPSA 80.1	✓ Ro5	✓ Clean	`CCn1nc(C2CC2)c2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)n…`
CHEMBL3220812	Q8N5Z0	7.78	278.3 Da LogP 2.62 TPSA 66.0	✓ Ro5	✓ Clean	`NC1Cc2cc(Oc3ccccc3)ccc2-n2cnnc21`
CHEMBL5840808	Q8N5Z0	7.77	437.5 Da LogP 3.33 TPSA 91.0	✓ Ro5	✓ Clean	`C[C@H](C(=O)NCc1ccccc1)N(C)c1nc2c(=O)[nH]c(-c3c…`
CHEMBL5915248	Q8N5Z0	7.77	469.6 Da LogP 3.84 TPSA 91.0	✓ Ro5	✓ Clean	`Cc1cc(F)c(-c2nc3sc(N4CCC[C@@H]4C(=O)NCc4ccccc4)…`
CHEMBL6023559	Q8N5Z0	7.77	500.6 Da LogP 3.19 TPSA 83.4	1 viol.	✓ Clean	`Cn1c(CN2Cc3ccccc3C2)nc2sc(N3CCC[C@@H]3C(=O)NCc3…`
CHEMBL5816657	Q8N5Z0	7.75	454.6 Da LogP 3.93 TPSA 86.6	✓ Ro5	✓ Clean	`Cc1cccc(OC(=O)N2CCC[C@@H]2c2nc3c(=O)n(C)c(C4CCO…`
CHEMBL5773362	Q8N5Z0	7.72	573.6 Da LogP 3.62 TPSA 125.1	1 viol.	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)[nH]c(C(F)(…`
CHEMBL5815359	Q8N5Z0	7.72	492.5 Da LogP 2.89 TPSA 83.4	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)n(N3CCCC3)c…`
CHEMBL5858291	Q8N5Z0	7.72	426.5 Da LogP 3.39 TPSA 97.4	✓ Ro5	✓ Clean	`COCC1(c2nc3sc([C@H]4CCCN4C(=O)Oc4ccccc4)nc3c(=O…`
CHEMBL5923042	Q8N5Z0	7.72	435.9 Da LogP 2.79 TPSA 79.6	✓ Ro5	✓ Clean	`CCc1nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3Cl)nn2c(=O…`
CHEMBL5954293	Q8N5Z0	7.72	398.5 Da LogP 2.57 TPSA 77.3	✓ Ro5	✓ Clean	`CCc1nc2sc(N3CCC[C@@H]3C(=O)COc3ccccc3)nc2c(=O)n…`
CHEMBL5805238	Q8N5Z0	7.70	468.6 Da LogP 1.51 TPSA 92.6	✓ Ro5	✓ Clean	`Cn1c(CN2CCOCC2)nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc…`
CHEMBL5747420	Q8N5Z0	7.68	397.5 Da LogP 2.29 TPSA 80.1	✓ Ro5	✓ Clean	`Cc1ccccc1CNC(=O)[C@H]1CCCN1c1nc2c(=O)n(C)c(C)nc…`
CHEMBL5985271	Q8N5Z0	7.68	477.5 Da LogP 2.82 TPSA 98.6	✓ Ro5	✓ Clean	`CCn1c(C(F)F)nc2sc(N3CCC[C@@H]3C(=O)NCc3ccc4c(c3…`
CHEMBL2347113	Q8N5Z0	7.66	302.3 Da LogP 0.63 TPSA 93.6	✓ Ro5	✓ Clean	`COc1cccc(Cc2nn(C)c3c2C[C@H](N)C(=O)N3O)c1`
CHEMBL5744431	Q8N5Z0	7.66	405.4 Da LogP 2.60 TPSA 91.0	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)[nH]c(C(F)F…`
CHEMBL5880821	Q8N5Z0	7.66	447.5 Da LogP 3.35 TPSA 80.1	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)[C@H]1CCCN1c1nc2c(=O)n(C)c(C(C)(F…`
CHEMBL5902755	Q8N5Z0	7.66	428.9 Da LogP 3.80 TPSA 78.1	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)[nH]c(C3CC3…`
CHEMBL6020062	Q8N5Z0	7.66	467.6 Da LogP 3.05 TPSA 89.4	✓ Ro5	✓ Clean	`CCc1nn(C2CCOCC2)c(=O)c2nc(N3CCC[C@@H]3C(=O)NCc3…`
CHEMBL2347107	Q8N5Z0	7.64	258.3 Da LogP 0.54 TPSA 84.4	✓ Ro5	✓ Clean	`N[C@H]1Cc2cn(Cc3ccccc3)nc2N(O)C1=O`
CHEMBL5787854	Q8N5Z0	7.64	398.5 Da LogP 3.85 TPSA 77.3	✓ Ro5	✓ Clean	`CC(C)c1nc2sc([C@H]3CCCN3C(=O)Oc3ccccc3)nc2c(=O)…`
CHEMBL5914710	Q8N5Z0	7.62	438.6 Da LogP 2.66 TPSA 94.2	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)[nH]c(N3CCC…`
CHEMBL3660163	Q8N5Z0	7.61	286.3 Da LogP 1.10 TPSA 84.4	✓ Ro5	✓ Clean	`CCn1nc2c(c1Cc1ccccc1)C[C@H](N)C(=O)N2O`
CHEMBL5991658	Q8N5Z0	7.60	418.5 Da LogP 4.38 TPSA 88.2	✓ Ro5	✓ Clean	`O=C(Oc1ccccc1)N1CCC[C@@H]1c1nc2c(=O)[nH]c(-c3cc…`
CHEMBL6001575	Q8N5Z0	7.60	384.5 Da LogP 3.29 TPSA 77.3	✓ Ro5	✓ Clean	`CCc1nc2sc([C@H]3CCCN3C(=O)Oc3ccccc3)nc2c(=O)n1C`
CHEMBL5829020	Q8N5Z0	7.58	379.5 Da LogP 3.25 TPSA 71.0	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2ncnc(C3CC3)c2s1`
CHEMBL5917834	Q8N5Z0	7.58	437.4 Da LogP 2.69 TPSA 80.1	✓ Ro5	✓ Clean	`Cn1c(C(F)(F)F)nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3…`
CHEMBL5943643	Q8N5Z0	7.58	464.5 Da LogP 2.88 TPSA 93.0	✓ Ro5	✓ Clean	`Cn1c(-c2ncccc2F)nc2sc(N3CCC[C@@H]3C(=O)NCc3cccc…`
CHEMBL5748738	Q8N5Z0	7.57	419.5 Da LogP 2.61 TPSA 80.1	✓ Ro5	✓ Clean	`Cn1c(C(F)F)nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)nc…`
CHEMBL5938703	Q8N5Z0	7.57	450.5 Da LogP 3.46 TPSA 74.2	✓ Ro5	✓ Clean	`CN(C)c1nc(C(F)(F)F)nc2nc(N3CCC[C@@H]3C(=O)NCc3c…`
CHEMBL3660157	Q8N5Z0	7.55	288.3 Da LogP 0.55 TPSA 93.6	✓ Ro5	✓ Clean	`COc1ccc(Cn2cc3c(n2)N(O)C(=O)[C@@H](N)C3)cc1`
CHEMBL6065206	Q8N5Z0	7.55	455.5 Da LogP 1.84 TPSA 89.8	✓ Ro5	✓ Clean	`COC1CN(c2nc3sc(N4CCC[C@@H]4C(=O)COc4ccccc4)nc3c…`
CHEMBL2047861	Q8N5Z0	7.54	212.6 Da LogP 0.95 TPSA 66.6	✓ Ro5	✓ Clean	`N[C@H]1Cc2ccc(Cl)cc2N(O)C1=O`
CHEMBL2049095	Q8N5Z0	7.54	246.2 Da LogP 1.31 TPSA 66.6	✓ Ro5	✓ Clean	`N[C@H]1Cc2cc(C(F)(F)F)ccc2N(O)C1=O`
CHEMBL5743448	Q8N5Z0	7.54	470.4 Da LogP 3.44 TPSA 79.6	✓ Ro5	✓ Clean	`CCc1nc2sc(N3CCC[C@@H]3C(=O)NCc3ccc(Cl)cc3Cl)nn2…`
CHEMBL5915177	Q8N5Z0	7.54	431.5 Da LogP 3.08 TPSA 79.6	✓ Ro5	✓ Clean	`O=C(NC1(c2ccccc2)CC1)[C@H]1CCCN1c1nn2c(=O)c3ccc…`
CHEMBL6001864	Q8N5Z0	7.54	431.5 Da LogP 3.10 TPSA 79.6	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nn2c(=O)cc(-c3ccccc…`
CHEMBL6051643	Q8N5Z0	7.54	370.4 Da LogP 3.28 TPSA 88.2	✓ Ro5	✓ Clean	`CCc1nc2sc([C@H]3CCCN3C(=O)Oc3ccccc3)nc2c(=O)[nH…`
CHEMBL2049094	Q8N5Z0	7.52	192.2 Da LogP 0.60 TPSA 66.6	✓ Ro5	✓ Clean	`Cc1ccc2c(c1)C[C@H](N)C(=O)N2O`
CHEMBL5785687	Q8N5Z0	7.51	410.5 Da LogP 1.59 TPSA 83.4	✓ Ro5	✓ Clean	`CN1CCn2c1nc1sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)nc1c…`
CHEMBL5874999	Q8N5Z0	7.51	463.5 Da LogP 2.72 TPSA 89.3	✓ Ro5	✓ Clean	`COCCn1c(C(F)F)nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3…`
CHEMBL2347112	Q8N5Z0	7.50	272.3 Da LogP 0.62 TPSA 84.4	✓ Ro5	✓ Clean	`Cn1nc(Cc2ccccc2)c2c1N(O)C(=O)[C@@H](N)C2`
CHEMBL3660169	Q8N5Z0	7.50	312.3 Da LogP 1.50 TPSA 84.4	✓ Ro5	✓ Clean	`N[C@H]1Cc2cn(-c3ccc(C(F)(F)F)cc3)nc2N(O)C1=O`
CHEMBL5772534	Q8N5Z0	7.50	415.5 Da LogP 2.38 TPSA 80.1	✓ Ro5	✓ Clean	`CCc1nc2sc(N3CCC[C@@H]3C(=O)NCc3cccc(F)c3)nc2c(=…`
CHEMBL6036370	Q8N5Z0	7.48	379.5 Da LogP 3.25 TPSA 71.0	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2ncc(C3CC3)nc2s1`
CHEMBL6054133	Q8N5Z0	7.47	446.6 Da LogP 3.94 TPSA 75.9	✓ Ro5	✓ Clean	`CCc1c(-c2cnn(C)c2)cnc2nc(N3CCC[C@@H]3C(=O)NCc3c…`

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
ZINC1532708	1.000	248.2 Da LogP 0.16 TPSA 125.9	✓ Ro5	✓ Clean	`Cc1ncc(COP(=O)(O)O)c(CN)c1O`
ZINC43204969	1.000	362.4 Da LogP 0.79 TPSA 101.0	✓ Ro5	✓ Clean	`C[C@H]1COc2c(N3CCN(N)CC3)c(F)cc3c(=O)c(C(=O)O)c…`
ZINC4681909	1.000	364.2 Da LogP 3.29 TPSA 74.7	✓ Ro5	✓ Clean	`O=C(O)[C@H](Cc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1…`
ZINC4681910	1.000	364.2 Da LogP 3.29 TPSA 74.7	✓ Ro5	✓ Clean	`O=C(O)[C@@H](Cc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C…`
ZINC901103	1.000	208.2 Da LogP 0.25 TPSA 106.4	✓ Ro5	✓ Clean	`Nc1ccccc1C(=O)C[C@@H](N)C(=O)O`
ZINC537891	0.836	361.4 Da LogP 1.54 TPSA 75.0	✓ Ro5	✓ Clean	`C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)…`
ZINC538273	0.836	361.4 Da LogP 1.54 TPSA 75.0	✓ Ro5	✓ Clean	`C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)c…`
ZINC38424428	0.793	375.4 Da LogP 1.93 TPSA 75.0	✓ Ro5	✓ Clean	`CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4…`
ZINC22056311	0.789	347.3 Da LogP 1.20 TPSA 83.8	✓ Ro5	✓ Clean	`C[C@@H]1COc2c(N3CCNCC3)c(F)cc3c(=O)c(C(=O)O)cn1…`
ZINC22056381	0.789	347.3 Da LogP 1.20 TPSA 83.8	✓ Ro5	✓ Clean	`C[C@H]1COc2c(N3CCNCC3)c(F)cc3c(=O)c(C(=O)O)cn1c…`
ZINC28143	0.771	295.3 Da LogP 1.98 TPSA 74.7	✓ Ro5	✓ Clean	`O=C(O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O`
ZINC28144	0.771	295.3 Da LogP 1.98 TPSA 74.7	✓ Ro5	✓ Clean	`O=C(O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O`
ZINC31439487	0.771	212.6 Da LogP 0.95 TPSA 66.6	✓ Ro5	✓ Clean	`N[C@@H]1Cc2ccc(Cl)cc2N(O)C1=O`
ZINC31439491	0.771	212.6 Da LogP 0.95 TPSA 66.6	✓ Ro5	✓ Clean	`N[C@H]1Cc2ccc(Cl)cc2N(O)C1=O`
ZINC1532705	0.769	249.2 Da LogP 0.20 TPSA 120.1	✓ Ro5	✓ Clean	`Cc1ncc(COP(=O)(O)O)c(CO)c1O`
ZINC22065452	0.750	377.4 Da LogP 1.56 TPSA 94.8	✓ Ro5	✓ Clean	`C[C@@H]1COc2c(N3CC[N+](C)([O-])CC3)c(F)cc3c(=O)…`
ZINC22065454	0.750	377.4 Da LogP 1.56 TPSA 94.8	✓ Ro5	✓ Clean	`C[C@H]1COc2c(N3CC[N+](C)([O-])CC3)c(F)cc3c(=O)c…`
ZINC168542421	0.729	359.4 Da LogP 2.05 TPSA 54.8	✓ Ro5	✓ Clean	`CC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@@…`
ZINC168641115	0.729	359.4 Da LogP 2.05 TPSA 54.8	✓ Ro5	✓ Clean	`CC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@H…`
ZINC92081860	0.719	387.5 Da LogP 3.98 TPSA 61.9	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)N2CCC[C@]3(CCC(=O)N(CCC(C)C)C3)C2…`
ZINC92081866	0.719	387.5 Da LogP 3.98 TPSA 61.9	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)N2CCC[C@@]3(CCC(=O)N(CCC(C)C)C3)C…`
ZINC91943434	0.712	385.6 Da LogP 4.53 TPSA 52.7	✓ Ro5	✓ Clean	`CCc1cccc(NC(=O)N2CCC[C@]3(CCC(=O)N(CCC(C)C)C3)C…`
ZINC91943435	0.712	385.6 Da LogP 4.53 TPSA 52.7	✓ Ro5	✓ Clean	`CCc1cccc(NC(=O)N2CCC[C@@]3(CCC(=O)N(CCC(C)C)C3)…`
ZINC57096	0.709	281.2 Da LogP 1.93 TPSA 68.5	✓ Ro5	✓ Clean	`C[C@H]1COc2c(F)c(F)cc3c(=O)c(C(=O)O)cn1c23`
ZINC57097	0.709	281.2 Da LogP 1.93 TPSA 68.5	✓ Ro5	✓ Clean	`C[C@@H]1COc2c(F)c(F)cc3c(=O)c(C(=O)O)cn1c23`
ZINC1148154205	0.705	443.5 Da LogP 1.23 TPSA 61.3	✓ Ro5	✓ Clean	`C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)N4C…`
ZINC1175095	0.705	431.3 Da LogP 4.21 TPSA 57.7	✓ Ro5	✓ Clean	`O=C([C@H](Cc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O…`
ZINC1175096	0.705	431.3 Da LogP 4.21 TPSA 57.7	✓ Ro5	✓ Clean	`O=C([C@@H](Cc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=…`
ZINC183782	0.700	217.2 Da LogP 1.63 TPSA 87.5	✓ Ro5	✓ Clean	`O=C(O)c1cc(C(=O)O)c2ccccc2n1`
ZINC26666727	0.694	375.4 Da LogP 1.63 TPSA 64.0	✓ Ro5	✓ Clean	`COC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@…`
ZINC69504953	0.694	375.4 Da LogP 1.63 TPSA 64.0	✓ Ro5	✓ Clean	`COC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@…`
ZINC1656021	0.692	233.2 Da LogP 1.01 TPSA 99.9	✓ Ro5	✓ Clean	`Cc1ncc(COP(=O)(O)O)c(C)c1O`
ZINC938060	0.692	433.1 Da LogP 4.59 TPSA 74.7	✓ Ro5	✓ Clean	`O=C(O)[C@H](Cc1ccccc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c…`
ZINC938061	0.692	433.1 Da LogP 4.59 TPSA 74.7	✓ Ro5	✓ Clean	`O=C(O)[C@@H](Cc1ccccc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)…`
ZINC40442517	0.688	389.4 Da LogP 2.02 TPSA 64.0	✓ Ro5	✓ Clean	`CCOC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C…`
ZINC40442518	0.688	389.4 Da LogP 2.02 TPSA 64.0	✓ Ro5	✓ Clean	`CCOC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C…`
ZINC150014	0.683	339.3 Da LogP 1.68 TPSA 112.0	✓ Ro5	✓ Clean	`O=C(O)c1ccc2c(c1)C(=O)N([C@@H](Cc1ccccc1)C(=O)O…`
ZINC150016	0.683	339.3 Da LogP 1.68 TPSA 112.0	✓ Ro5	✓ Clean	`O=C(O)c1ccc2c(c1)C(=O)N([C@H](Cc1ccccc1)C(=O)O)…`
ZINC198892019	0.667	236.3 Da LogP 0.73 TPSA 95.4	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H](N)CC(=O)c1ccccc1N`
ZINC199565442	0.667	236.3 Da LogP 0.73 TPSA 95.4	✓ Ro5	✓ Clean	`CCOC(=O)[C@H](N)CC(=O)c1ccccc1N`
ZINC65739634	0.667	441.5 Da LogP 1.16 TPSA 81.5	✓ Ro5	✓ Clean	`C[C@H]1COc2c(N3CCN(C)CC3)c(N3CCN(C)CC3)cc3c(=O)…`
ZINC91951106	0.667	323.5 Da LogP 2.86 TPSA 52.6	✓ Ro5	✓ Clean	`CC(C)CCN1C[C@@]2(CCCN(C(=O)NC(C)C)C2)CCC1=O`
ZINC91951107	0.667	323.5 Da LogP 2.86 TPSA 52.6	✓ Ro5	✓ Clean	`CC(C)CCN1C[C@]2(CCCN(C(=O)NC(C)C)C2)CCC1=O`
ZINC1175008	0.660	457.3 Da LogP 4.98 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(Nc1ccc(F)cc1)[C@H](Cc1ccccc1)N1C(=O)c2cc(Cl…`
ZINC1175009	0.660	457.3 Da LogP 4.98 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(Nc1ccc(F)cc1)[C@@H](Cc1ccccc1)N1C(=O)c2cc(C…`
ZINC3900907	0.659	345.4 Da LogP 3.13 TPSA 74.7	✓ Ro5	✓ Clean	`O=C(O)[C@H](Cc1ccccc1)N1C(=O)c2cccc3cccc(c23)C1…`
ZINC3900908	0.659	345.4 Da LogP 3.13 TPSA 74.7	✓ Ro5	✓ Clean	`O=C(O)[C@@H](Cc1ccccc1)N1C(=O)c2cccc3cccc(c23)C…`
ZINC3869266	0.657	224.2 Da LogP -0.04 TPSA 126.6	✓ Ro5	✓ Clean	`Nc1c(O)cccc1C(=O)C[C@H](N)C(=O)O`
ZINC901507	0.657	224.2 Da LogP -0.04 TPSA 126.6	✓ Ro5	✓ Clean	`Nc1c(O)cccc1C(=O)C[C@@H](N)C(=O)O`
ZINC888103965	0.657	436.5 Da LogP 3.10 TPSA 66.8	✓ Ro5	✓ Clean	`C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)Nc4…`

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.