Protein profile

PA4612

hypothetical protein

Genome: NC_002516.2

Gene: PA4612 Structure source: AlphaFold UniProt G3XD34

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Amino acids 183

Annotations 1

Features 27

PDB binders 16

Druggability 0.756

Overview

Basic information about this protein and its source genome.

Accession: PA4612
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA4612
Status: annotated
Amino acids: 183
Structure source: AlphaFold

GO:0005515 Binding to a protein.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 41.667
Human E-value: 6e-06
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Unknown

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 0.756

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MTTMRGWILAGLLLAALAAQAGEVHGVEVEARLRDYFFDAARRGDQAMLKEFVEAGFDLDVQDAKGYTALILAAYHGHGGAVEQLLEAGADPCVQDARGNTALMGAIFKGEVRIARRLIGAQCSPDQRNGAGQTAAMYAALFKREELLQALSARGADLGARDALGNSVESLRRGELNGTAAAR

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

GO:0005515 Binding to a protein.

Sequence Features

Domain/signature hits from InterPro and related databases.

27 records

Show feature table

Start	End	DB	Term	Name
1	26	SignalP_EUK	SignalP-noTM	SignalP-noTM
18	174	Gene3D	G3DSA:1.25.40.20	-
18	174	InterPro	IPR036770	Ankyrin repeat-containing domain superfamily
65	96	ProSiteProfiles	PS50297	Ankyrin repeat region circular profile.
27	183	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
98	127	SMART	SM00248	ANK_2a
98	127	InterPro	IPR002110	Ankyrin repeat
131	160	SMART	SM00248	ANK_2a
131	160	InterPro	IPR002110	Ankyrin repeat
32	61	SMART	SM00248	ANK_2a
32	61	InterPro	IPR002110	Ankyrin repeat
65	94	SMART	SM00248	ANK_2a
65	94	InterPro	IPR002110	Ankyrin repeat
1	26	Phobius	SIGNAL_PEPTIDE	Signal peptide region
1	21	SignalP_GRAM_NEGATIVE	SignalP-noTM	SignalP-noTM
65	97	ProSiteProfiles	PS50088	Ankyrin repeat profile.
65	97	InterPro	IPR002110	Ankyrin repeat
1	6	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
19	26	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
36	168	SUPERFAMILY	SSF48403	Ankyrin repeat
36	168	InterPro	IPR036770	Ankyrin repeat-containing domain superfamily
7	18	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
38	166	PANTHER	PTHR24173	ANKYRIN REPEAT CONTAINING
131	163	ProSiteProfiles	PS50088	Ankyrin repeat profile.
131	163	InterPro	IPR002110	Ankyrin repeat
39	127	Pfam	PF12796	Ankyrin repeats (3 copies)
39	127	InterPro	IPR002110	Ankyrin repeat

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 PA4612	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				0.756
3				0.274

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.

166 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
144	2RFM	Q978J0	122.1 Da LogP -1.72 TPSA 60.7	✓ Ro5	✓ Clean	`C[N+](CO)(CO)CO`
25A	6M11	A5H025	1005.6 Da LogP -3.50 TPSA 495.7	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
25L	4O1O	A5H025	1165.6 Da LogP -3.26 TPSA 588.8	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
27K	7DTS	A5H025	194.2 Da LogP 2.35 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCOC(=O)c1ccc(cc1)O`
90P	5V9J	Q9H9B1	427.6 Da LogP 4.31 TPSA 62.8	✓ Ro5	✓ Clean	`CCN1CCC(CC1)Nc2c3cc(c(cc3nc(n2)N(C)C4CCCCC4)OC)…`
ACP	4OAV	Q05823	505.2 Da LogP -1.52 TPSA 269.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
ANP	4O1P	A5H025	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)…`
B49	6M11	A5H025	398.5 Da LogP 3.33 TPSA 77.2	✓ Ro5	✓ Clean	`CCN(CC)CCNC(=O)c1c(c([nH]c1C)/C=C\2/c3cc(ccc3NC…`
BU2	2RFM	Q978J0	90.1 Da LogP -0.25 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@@H](CCO)O`
BWC	6M13	A5H025	396.5 Da LogP 3.09 TPSA 77.2	✓ Ro5	✓ Clean	`Cc1c([nH]c(c1C(=O)NCCN2CCCC2)C)/C=C\3/c4cc(ccc4…`
E11	3MO0	Q9H9B1	478.6 Da LogP 4.09 TPSA 74.8	✓ Ro5	✓ Clean	`CN(C)CCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)Cc4ccccc4…`
E67	3MO2	Q9H9B1	549.8 Da LogP 4.59 TPSA 100.8	1 viol.	✓ Clean	`CN(C)CCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)Cc4ccccc4…`
J60	6M12	A5H025	414.9 Da LogP 3.85 TPSA 77.2	✓ Ro5	✓ Clean	`CCN(CC)CCNC(=O)c1c(c([nH]c1C)\C=C/2\c3cc(ccc3NC…`
JDG	6MBO	Q9H9B1	523.8 Da LogP 5.44 TPSA 61.7	2 viol.	✓ Clean	`CC(C)N1CCC(CC1)NC2=NCC(=Nc3c2cc(c(c3)OCCCN4CCCC…`
MYC	7ELW	A5H025	318.2 Da LogP 1.69 TPSA 151.6	1 viol.	Alert	`c1c(cc(c(c1O)O)O)C2=C(C(=O)c3c(cc(cc3O2)O)O)O`
PUP	4OAV	Q05823	520.3 Da LogP -3.47 TPSA 256.5	3 viol.	✓ Clean	`C1[C@@H]([C@@H]([C@H](O1)CO)OP(=O)(O)OC[C@@H]2[…`

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
CHEMBL402676	Q05823	9.89	1019.7 Da LogP -3.19 TPSA 495.7	3 viol.	✓ Clean	`Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@@H]4[…`
CHEMBL214603	Q05823	9.62	1179.6 Da LogP -2.96 TPSA 588.8	3 viol.	✓ Clean	`Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@@H]4[…`
CHEMBL5437232	Q96KQ7	9.38	493.7 Da LogP 3.25 TPSA 79.0	✓ Ro5	✓ Clean	`CC#CC(=O)NCc1cc(NC2CCN(C)CC2)c2cc(OC)c(OCCCN3CC…`
CHEMBL3817920	Q05823	9.35	1247.8 Da LogP -3.83 TPSA 569.1	3 viol.	✓ Clean	`Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)O[C@@H…`
CHEMBL5403007	Q96KQ7	9.31	481.6 Da LogP 3.42 TPSA 79.0	✓ Ro5	✓ Clean	`C=CC(=O)NCc1cc(NC2CCN(C)CC2)c2cc(OC)c(OCCCN3CCC…`
CHEMBL4170225	Q96KQ7	9.30	477.7 Da LogP 4.92 TPSA 65.6	✓ Ro5	✓ Clean	`COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)[nH]3)nc2cc1O…`
CHEMBL5405913	Q96KQ7	9.28	495.7 Da LogP 3.81 TPSA 79.0	✓ Ro5	✓ Clean	`C=C(C)C(=O)NCc1cc(NC2CCN(C)CC2)c2cc(OC)c(OCCCN3…`
CHEMBL5424749	Q96KQ7	9.28	495.7 Da LogP 3.81 TPSA 79.0	✓ Ro5	✓ Clean	`C/C=C/C(=O)NCc1cc(NC2CCN(C)CC2)c2cc(OC)c(OCCCN3…`
CHEMBL405496	Q05823	9.17	1179.6 Da LogP -2.96 TPSA 588.8	3 viol.	✓ Clean	`Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)…`
CHEMBL384725	Q05823	9.15	1019.7 Da LogP -3.19 TPSA 495.7	3 viol.	✓ Clean	`Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](…`
CHEMBL5416767	Q96KQ7	9.15	483.7 Da LogP 3.64 TPSA 79.0	✓ Ro5	✓ Clean	`CCC(=O)NCc1cc(NC2CCN(C)CC2)c2cc(OC)c(OCCCN3CCCC…`
CHEMBL3109639	Q96KQ7	9.05	317.4 Da LogP 2.84 TPSA 60.1	✓ Ro5	✓ Clean	`COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C2(C)C`
CHEMBL3109631	Q96KQ7	9.00	315.4 Da LogP 2.45 TPSA 60.1	✓ Ro5	✓ Clean	`COc1cc2c(cc1OCC1CCN(C)C1)N=C(N)C21CCC1`
CHEMBL5191361	Q9H9B1	8.89	591.8 Da LogP 3.91 TPSA 115.3	1 viol.	✓ Clean	`COc1cc2nc(N3CCN(CCCCCC(=O)NO)CC3)nc(NC3CCN(Cc4c…`
CHEMBL5171820	Q9H9B1	8.80	543.7 Da LogP 3.12 TPSA 115.3	1 viol.	✓ Clean	`COc1cc2nc(N3CCN(CCCCCC(=O)NO)CC3)nc(NC3CCN(C(C)…`
CHEMBL5187766	Q96KQ7	8.80	344.5 Da LogP 2.48 TPSA 72.6	✓ Ro5	✓ Clean	`COc1cc2c(NCCN)ccnc2cc1OCCCN1CCCC1`
CHEMBL5435285	Q96KQ7	8.77	504.1 Da LogP 3.47 TPSA 79.0	1 viol.	✓ Clean	`COc1cc2c(NC3CCN(C)CC3)cc(CNC(=O)CCl)nc2cc1OCCCN…`
CHEMBL1829295	Q96KQ7	8.70	567.8 Da LogP 4.71 TPSA 69.2	1 viol.	✓ Clean	`COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(C(C)C)CC3)n…`
CHEMBL4159604	Q96KQ7	8.70	480.7 Da LogP 5.66 TPSA 49.9	1 viol.	✓ Clean	`COc1cc2c(NC3CCN(C)CC3)cc(C3CCCCC3)nc2cc1OCCCN1C…`
CHEMBL4160008	Q96KQ7	8.70	492.7 Da LogP 5.44 TPSA 63.0	1 viol.	✓ Clean	`CCc1ccc(-c2cc(NC3CCN(C)CC3)c3cc(OC)c(OCCCN4CCCC…`
CHEMBL601938	Q05823	8.64	1268.9 Da LogP -4.12 TPSA 604.1	3 viol.	✓ Clean	`Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)O[C@@H…`
CHEMBL3818262	Q05823	8.62	1245.9 Da LogP -5.00 TPSA 589.3	3 viol.	✓ Clean	`Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)O[C@@H…`
CHEMBL5195846	Q96KQ7	8.62	301.4 Da LogP 2.69 TPSA 60.6	✓ Ro5	✓ Clean	`COc1cc2c(N)ccnc2cc1OCCCN1CCCC1`
CHEMBL591446	Q05823	8.60	1348.9 Da LogP -4.01 TPSA 650.6	3 viol.	✓ Clean	`Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)O[C@@H…`
CHEMBL3819183	Q05823	8.57	1325.8 Da LogP -4.88 TPSA 635.8	3 viol.	✓ Clean	`Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)O[C@@H…`
CHEMBL2441082	Q9H9B1	8.55	546.7 Da LogP 5.02 TPSA 66.0	2 viol.	✓ Clean	`COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2…`
CHEMBL5410162	Q96KQ7	8.54	556.7 Da LogP 4.66 TPSA 95.6	1 viol.	✓ Clean	`COc1cc2c(NCc3c(C)cc(C)[nH]c3=O)nc(N3CCC(F)(F)CC…`
CHEMBL2441078	Q96KQ7	8.52	544.7 Da LogP 4.78 TPSA 66.0	1 viol.	✓ Clean	`COc1cc2c(NC3CCN(C4CC4)CC3)nc(N3CCC(F)(F)CC3)nc2…`
CHEMBL4171233	Q96KQ7	8.52	506.7 Da LogP 5.96 TPSA 63.0	2 viol.	✓ Clean	`COc1cc2c(NC3CCN(C(C)C)CC3)cc(-c3ccc(C)o3)nc2cc1…`
CHEMBL4173626	Q96KQ7	8.52	520.7 Da LogP 6.22 TPSA 63.0	2 viol.	✓ Clean	`CCc1ccc(-c2cc(NC3CCN(C(C)C)CC3)c3cc(OC)c(OCCCN4…`
CHEMBL4795328	Q96KQ7	8.49	375.4 Da LogP 3.94 TPSA 71.1	✓ Ro5	✓ Clean	`CNc1cc(C)nc(Nc2ccc(OC(F)F)c(C3=CCNCCC3)c2)n1`
CHEMBL5435375	Q96KQ7	8.46	550.7 Da LogP 4.86 TPSA 83.1	1 viol.	✓ Clean	`C=CC(=O)N(C)c1nc(NC2CCN(C3CCCCC3)CC2)c2cc(OC)c(…`
CHEMBL3109637	Q96KQ7	8.43	347.4 Da LogP 2.93 TPSA 60.1	✓ Ro5	✓ Clean	`COc1cc2c(cc1OCCCN1CC[C@@H](F)C1)N=C(N)C21CCC1`
CHEMBL5401784	Q96KQ7	8.41	510.7 Da LogP 3.94 TPSA 83.1	1 viol.	✓ Clean	`C=CC(=O)N(C)c1nc(NC2CCN(CCC)CC2)c2cc(OC)c(OCCCN…`
9HG	Q9H9B1	8.40	399.5 Da LogP 3.53 TPSA 62.8	✓ Ro5	✓ Clean	`CN1CCC(CC1)Nc2c3cc(c(cc3nc(n2)N(C)C4CCCC4)OC)OC`
CHEMBL1829305	Q96KQ7	8.40	635.9 Da LogP 6.27 TPSA 69.2	2 viol.	✓ Clean	`COc1cc2c(NC3CCN(CC4CCCCC4)CC3)nc(N3CCCN(C(C)C)C…`
CHEMBL2441077	Q96KQ7	8.40	558.7 Da LogP 2.78 TPSA 100.1	1 viol.	✓ Clean	`COc1cc2c(NC3CCN(C4CC4)CC3)nc(N3CCS(=O)(=O)CC3)n…`
CHEMBL410213	Q05823	8.40	1207.7 Da LogP -2.34 TPSA 588.8	3 viol.	✓ Clean	`Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@@H]4[…`
CHEMBL4287479	Q96KQ7	8.40	539.8 Da LogP 3.93 TPSA 69.2	1 viol.	✓ Clean	`COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCN(C)CC3)nc2cc1…`
CHEMBL4865830	Q96KQ7	8.40	549.7 Da LogP 3.65 TPSA 125.0	1 viol.	✓ Clean	`COc1cc2c(NCC3CCN(c4ncc(C(=O)NO)cn4)CC3)cc(C)nc2…`
CHEMBL578227	Q9H9B1	8.40	414.6 Da LogP 2.29 TPSA 66.0	✓ Ro5	✓ Clean	`COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(C)CC3)c2cc1OC`
CHEMBL2058766	Q05823	8.38	1348.9 Da LogP -4.27 TPSA 650.6	3 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COCP(=O)(O)O[C@@H]2…`
CHEMBL5207914	Q96KQ7	8.36	510.7 Da LogP 3.94 TPSA 83.1	1 viol.	✓ Clean	`C=CC(=O)N(C)c1nc(NC2CCN(C(C)C)CC2)c2cc(OC)c(OCC…`
CHEMBL3109634	Q96KQ7	8.32	333.4 Da LogP 2.54 TPSA 60.1	✓ Ro5	✓ Clean	`COc1cc2c(cc1OCCCN1CC(F)C1)N=C(N)C21CCC1`
9HJ	Q9H9B1	8.30	373.5 Da LogP 3.00 TPSA 62.8	✓ Ro5	✓ Clean	`CCCN(C)c1nc2cc(c(cc2c(n1)NC3CCN(CC3)C)OC)OC`
CHEMBL1829294	Q96KQ7	8.30	553.8 Da LogP 4.32 TPSA 69.2	1 viol.	✓ Clean	`CCN1CCCN(c2nc(NC3CCN(C(C)C)CC3)c3cc(OC)c(OCCCN4…`
CHEMBL3109632	Q96KQ7	8.30	315.4 Da LogP 2.59 TPSA 60.1	✓ Ro5	✓ Clean	`COc1cc2c(cc1OCC1CCCN1C)N=C(N)C21CCC1`
CHEMBL4211688	Q96KQ7	8.30	532.7 Da LogP 5.93 TPSA 63.0	2 viol.	✓ Clean	`CCc1ccc(-c2cc(NCC3C4CCC3CN(C)C4)c3cc(OC)c(OCCCN…`
CHEMBL5193402	Q96KQ7	8.28	386.5 Da LogP 2.66 TPSA 75.7	✓ Ro5	✓ Clean	`COc1cc2c(NCCNC(C)=O)ccnc2cc1OCCCN1CCCC1`
CHEMBL5172085	Q96KQ7	8.24	372.5 Da LogP 2.40 TPSA 89.7	✓ Ro5	✓ Clean	`COc1cc2c(NCCC(N)=O)ccnc2cc1OCCCN1CCCC1`
CHEMBL5405703	Q96KQ7	8.24	505.1 Da LogP 2.86 TPSA 91.9	1 viol.	✓ Clean	`COc1cc2c(NC3CCN(C)CC3)nc(CNC(=O)CCl)nc2cc1OCCCN…`
CHEMBL5421252	Q96KQ7	8.24	484.6 Da LogP 3.38 TPSA 83.1	✓ Ro5	✓ Clean	`CCC(=O)N(C)c1nc(NC2CCN(C)CC2)c2cc(OC)c(OCCCN3CC…`
CHEMBL5410901	Q96KQ7	8.23	558.7 Da LogP 4.73 TPSA 83.1	1 viol.	✓ Clean	`C=CC(=O)N(C)c1nc(NC2CCN(Cc3ccccc3)CC2)c2cc(OC)c…`
CHEMBL1829304	Q96KQ7	8.22	621.9 Da LogP 6.02 TPSA 69.2	2 viol.	✓ Clean	`COc1cc2c(NC3CCN(C4CCCCC4)CC3)nc(N3CCCN(C(C)C)CC…`
CHEMBL4066769	Q9H9B1	8.22	386.5 Da LogP 2.59 TPSA 59.1	✓ Ro5	✓ Clean	`COc1cc2nc(N3CCOCC3)cc(NC3CCN(C)CC3)c2cc1OC`
CHEMBL4100004	Q9H9B1	8.22	413.6 Da LogP 3.92 TPSA 62.8	✓ Ro5	✓ Clean	`COc1cc2nc(N(C)C3CCCCC3)nc(NC3CCN(C)CC3)c2cc1OC`
CHEMBL4163329	Q96KQ7	8.22	464.6 Da LogP 4.84 TPSA 71.8	✓ Ro5	✓ Clean	`COc1cc2c(NC3CCNCC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1C…`
CHEMBL4163369	Q96KQ7	8.22	412.6 Da LogP 3.92 TPSA 49.9	✓ Ro5	✓ Clean	`COc1cc2c(NC3CCN(C)CC3)cc(C)nc2cc1OCCCN1CCCC1`
CHEMBL4173668	Q96KQ7	8.22	478.7 Da LogP 5.57 TPSA 49.9	1 viol.	✓ Clean	`COc1cc2c(NC3CCN(C)CC3)cc(C3=CCCCC3)nc2cc1OCCCN1…`
CHEMBL4458252	Q96KQ7	8.22	343.5 Da LogP 3.37 TPSA 60.1	✓ Ro5	✓ Clean	`COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCCC1`
CHEMBL2414867	Q05823	8.21	1494.8 Da LogP -4.08 TPSA 743.6	3 viol.	✓ Clean	`Nc1ncnc2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@@H]4[C@…`
CHEMBL4756618	Q96KQ7	8.20	343.9 Da LogP 3.99 TPSA 61.9	✓ Ro5	✓ Clean	`CNc1cc(C)nc(Nc2ccc(Cl)c(C3=CCNCCC3)c2)n1`
CHEMBL2058765	Q05823	8.19	1348.9 Da LogP -4.27 TPSA 650.6	3 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COCP(=O)(O)O[C@@H]2…`
7KZ	Q9H9B1	8.15	401.6 Da LogP 4.15 TPSA 71.5	✓ Ro5	✓ Clean	`CCCCCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)C)OC)OC`
CHEMBL1829297	Q96KQ7	8.15	621.9 Da LogP 5.88 TPSA 69.2	2 viol.	✓ Clean	`COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(CC4CCCCC4)C…`
CHEMBL4173662	Q96KQ7	8.15	464.6 Da LogP 4.87 TPSA 63.0	✓ Ro5	✓ Clean	`COc1cc2c(NC3CCN(C)CC3)cc(-c3ccoc3)nc2cc1OCCCN1C…`
CHEMBL4204482	Q96KQ7	8.15	546.8 Da LogP 6.74 TPSA 63.0	2 viol.	✓ Clean	`COc1cc2c(NC3CC4(CCN(C(C)C)CC4)C3)cc(-c3ccc(C)o3…`
CHEMBL4848955	Q96KQ7	8.14	452.5 Da LogP 2.80 TPSA 121.7	✓ Ro5	✓ Clean	`COc1cc2nc(C)cc(NCC3CCN(c4ncc(C(=O)NO)cn4)CC3)c2…`
CHEMBL5425338	Q96KQ7	8.12	539.7 Da LogP 2.74 TPSA 95.1	1 viol.	✓ Clean	`COc1cc2c(NC3CCN(C)CC3)nc(CNC(=O)/C=C/CN(C)C)nc2…`
CHEMBL1828637	Q96KQ7	8.10	581.9 Da LogP 5.10 TPSA 69.2	2 viol.	✓ Clean	`COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(C(C)C)CC3)n…`
CHEMBL4170114	Q96KQ7	8.10	478.6 Da LogP 5.18 TPSA 63.0	1 viol.	✓ Clean	`COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCC…`
CHEMBL4170228	Q96KQ7	8.10	479.6 Da LogP 4.58 TPSA 75.9	✓ Ro5	✓ Clean	`COc1cc2c(NC3CCN(C)CC3)nc(-c3ccc(C)o3)nc2cc1OCCC…`
CHEMBL4208004	Q96KQ7	8.10	492.7 Da LogP 5.43 TPSA 63.0	1 viol.	✓ Clean	`COc1cc2c(NCC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCC…`
CHEMBL4217087	Q96KQ7	8.10	492.7 Da LogP 5.21 TPSA 54.2	1 viol.	✓ Clean	`COc1cc2c(N(C)C3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1O…`
CHEMBL4290900	Q96KQ7	8.10	547.7 Da LogP 3.80 TPSA 69.2	1 viol.	✓ Clean	`COc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(N3CCN(C)CC3)nc…`
CHEMBL5913991	Q96KQ7	8.08	327.4 Da LogP 2.86 TPSA 46.6	✓ Ro5	✓ Clean	`CCN1CC(Nc2c3c(nc4cc(OC)c(OC)cc24)CCC3)C1`
CHEMBL5410724	Q96KQ7	8.07	482.6 Da LogP 3.16 TPSA 83.1	✓ Ro5	✓ Clean	`C=CC(=O)N(C)c1nc(NC2CCN(C)CC2)c2cc(OC)c(OCCCN3C…`
CHEMBL1829299	Q96KQ7	8.05	615.9 Da LogP 5.50 TPSA 69.2	2 viol.	✓ Clean	`COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(Cc4ccccc4)C…`
CHEMBL2441076	Q96KQ7	8.05	511.7 Da LogP 4.68 TPSA 72.0	1 viol.	✓ Clean	`COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCOCC3)nc2cc1OCC…`
CHEMBL5201140	Q9H9B1	8.04	522.7 Da LogP 4.20 TPSA 120.9	1 viol.	✓ Clean	`COc1cc2nc(NCCCCCC(=O)NO)nc(NC3CCN(Cc4ccccc4)CC3…`
CHEMBL601940	Q05823	8.01	1334.9 Da LogP -4.32 TPSA 650.6	3 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[…`
CHEMBL1829293	Q96KQ7	8.00	539.8 Da LogP 3.93 TPSA 69.2	1 viol.	✓ Clean	`COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(C)CC3)nc2cc…`
CHEMBL1829298	Q96KQ7	8.00	601.8 Da LogP 5.50 TPSA 69.2	2 viol.	✓ Clean	`COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(c4ccccc4)CC…`
CHEMBL4294283	Q96KQ7	8.00	496.7 Da LogP 4.25 TPSA 66.0	✓ Ro5	✓ Clean	`COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(CC4CCCCC4)CC3)…`
CHEMBL5895466	Q96KQ7	8.00	341.5 Da LogP 3.15 TPSA 55.4	✓ Ro5	✓ Clean	`COc1cc2nc3c(c(N[C@H]4CNC[C@@H](C)C4)c2cc1OC)CCC3`
CHEMBL4747198	Q96KQ7	7.98	367.5 Da LogP 4.08 TPSA 62.3	✓ Ro5	✓ Clean	`CCN1CC=C(c2cc(Nc3nc(C)cc(NC)n3)ccc2OC)CCC1`
2OD	Q9H9B1	7.96	329.4 Da LogP 2.98 TPSA 60.1	✓ Ro5	✓ Clean	`COc1cc2c(cc1OCCCN3CCCC3)N=C(C24CCC4)N`
CHEMBL1829306	Q96KQ7	7.96	593.9 Da LogP 5.24 TPSA 69.2	2 viol.	✓ Clean	`COc1cc2c(NC3CCN(C4CCCCC4)CC3)nc(N3CCCN(C)CC3)nc…`
CHEMBL4085546	Q9H9B1	7.96	415.5 Da LogP 2.77 TPSA 72.0	✓ Ro5	✓ Clean	`CCCN1CCC(Nc2nc(N3CCOCC3)nc3cc(OC)c(OC)cc23)CC1`
CHEMBL4088064	Q9H9B1	7.96	400.6 Da LogP 4.75 TPSA 58.7	✓ Ro5	✓ Clean	`CCCCCCNc1cc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1`
CHEMBL4216144	Q96KQ7	7.96	504.7 Da LogP 5.57 TPSA 63.0	2 viol.	✓ Clean	`COc1cc2c(NC3CC4(CCN(C)C4)C3)cc(-c3ccc(C)o3)nc2c…`
CHEMBL5182385	Q9H9B1	7.96	446.6 Da LogP 2.63 TPSA 120.9	✓ Ro5	✓ Clean	`COc1cc2nc(NCCCCCC(=O)NO)nc(NC3CCN(C)CC3)c2cc1OC`
CHEMBL5204152	Q9H9B1	7.96	488.6 Da LogP 3.80 TPSA 120.9	✓ Ro5	✓ Clean	`COc1cc2nc(NCCCCCCC(=O)NO)nc(NC3CCN(C(C)C)CC3)c2…`
CHEMBL5428923	Q96KQ7	7.96	496.7 Da LogP 3.41 TPSA 83.1	✓ Ro5	✓ Clean	`C=CC(=O)N(C)c1nc(NCC2CCN(C)CC2)c2cc(OC)c(OCCCN3…`
CHEMBL6010937	Q96KQ7	7.94	355.5 Da LogP 3.72 TPSA 57.6	✓ Ro5	✓ Clean	`COc1cc2c(NC3CCN(C(C)C)CC3)c3c(nc2cc1O)CCC3`
CHEMBL4063569	Q9H9B1	7.92	371.5 Da LogP 2.75 TPSA 62.8	✓ Ro5	✓ Clean	`COc1cc2nc(N3CCCC3)nc(NC3CCN(C)CC3)c2cc1OC`
CHEMBL4093293	Q9H9B1	7.92	413.5 Da LogP 2.52 TPSA 72.0	✓ Ro5	✓ Clean	`COc1cc2nc(N3CCOCC3)nc(NC3CCN(C4CC4)CC3)c2cc1OC`
CHEMBL4177036	Q96KQ7	7.92	480.7 Da LogP 4.42 TPSA 59.1	✓ Ro5	✓ Clean	`COc1cc2c(NC3CCN(C)CC3)cc(C3=CCOCC3)nc2cc1OCCCN1…`
CHEMBL5266889	Q96KQ7	7.90	311.4 Da LogP 3.23 TPSA 50.8	✓ Ro5	✓ Clean	`COc1cc2c(cc1C1=CCN(C)CCC1)N=C(N)C21CCC1`
CHEMBL5862402	Q96KQ7	7.90	341.5 Da LogP 3.15 TPSA 55.4	✓ Ro5	✓ Clean	`COc1cc2nc3c(c(N[C@H]4CNC[C@H](C)C4)c2cc1OC)CCC3`

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
ZINC100854586	1.000	479.6 Da LogP 3.14 TPSA 86.8	✓ Ro5	Alert	`O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(c3ccccc3)CC2)C…`
ZINC13120492	1.000	450.8 Da LogP 4.80 TPSA 120.4	✓ Ro5	Alert	`CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c…`
ZINC136154	1.000	218.3 Da LogP 3.25 TPSA 40.5	✓ Ro5	✓ Clean	`Oc1ccc(Sc2ccc(O)cc2)cc1`
ZINC13650200	1.000	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC[C@H](N)…`
ZINC20418560	1.000	422.5 Da LogP 4.56 TPSA 49.3	✓ Ro5	✓ Clean	`Cc1ccccc1CN1CCN(C(=O)c2cc(-c3ccncc3)nc3ccccc23)…`
ZINC205994753	1.000	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC[C@H](N)…`
ZINC205994774	1.000	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC[C@H](N)…`
ZINC217892	1.000	252.7 Da LogP 2.04 TPSA 46.3	✓ Ro5	✓ Clean	`NC(=O)[C@@H]1CCCN(Cc2ccc(Cl)cc2)C1`
ZINC217898	1.000	252.7 Da LogP 2.04 TPSA 46.3	✓ Ro5	✓ Clean	`NC(=O)[C@H]1CCCN(Cc2ccc(Cl)cc2)C1`
ZINC2211747	1.000	248.3 Da LogP 2.46 TPSA 76.2	✓ Ro5	✓ Clean	`Nc1c(C(=O)O)sc2nc3c(cc12)CCCC3`
ZINC27723577	1.000	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC[C@H](N)…`
ZINC3187347	1.000	204.2 Da LogP 2.30 TPSA 38.9	✓ Ro5	✓ Clean	`Nc1nc2c(F)c(F)c(F)cc2s1`
ZINC36382102	1.000	490.7 Da LogP 3.87 TPSA 66.0	✓ Ro5	✓ Clean	`COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)…`
ZINC38192471	1.000	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC[C@@H](N…`
ZINC38192472	1.000	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@@H](…`
ZINC3874317	1.000	318.2 Da LogP 1.69 TPSA 151.6	1 viol.	Alert	`O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12`
ZINC4217451	1.000	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N…`
ZINC4520556	1.000	321.4 Da LogP 3.09 TPSA 70.2	✓ Ro5	✓ Clean	`Cc1c(F)cccc1NC(=O)CCCCC[C@H]1NC(=O)N[C@H]1C`
ZINC4520557	1.000	321.4 Da LogP 3.09 TPSA 70.2	✓ Ro5	✓ Clean	`Cc1c(F)cccc1NC(=O)CCCCC[C@@H]1NC(=O)N[C@H]1C`
ZINC4520558	1.000	321.4 Da LogP 3.09 TPSA 70.2	✓ Ro5	✓ Clean	`Cc1c(F)cccc1NC(=O)CCCCC[C@H]1NC(=O)N[C@@H]1C`
ZINC4520559	1.000	321.4 Da LogP 3.09 TPSA 70.2	✓ Ro5	✓ Clean	`Cc1c(F)cccc1NC(=O)CCCCC[C@@H]1NC(=O)N[C@@H]1C`
ZINC488366	1.000	304.3 Da LogP 3.40 TPSA 53.2	✓ Ro5	✓ Clean	`O=C1c2ccccc2C(=O)N1CCCc1c[nH]c2ccccc12`
ZINC4986197	1.000	354.5 Da LogP 2.09 TPSA 66.5	✓ Ro5	✓ Clean	`CSc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)cc1`
ZINC5127754	1.000	298.4 Da LogP 3.24 TPSA 66.0	✓ Ro5	✓ Clean	`O=c1[nH]c(-c2cccc(O)c2)nc2sc3c(c12)CCCC3`
ZINC8600534	1.000	368.5 Da LogP 2.92 TPSA 67.2	✓ Ro5	Alert	`CCN(CC)c1ccc(NC(=O)Cn2nc3c(cc2=O)CCCC3)c(C)c1`
ZINC95921314	1.000	329.4 Da LogP 2.98 TPSA 60.1	✓ Ro5	✓ Clean	`COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1`
ZINC968264	1.000	287.4 Da LogP 4.70 TPSA 3.2	✓ Ro5	✓ Clean	`CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1`
ZINC9738702	1.000	450.9 Da LogP 2.87 TPSA 84.9	✓ Ro5	✓ Clean	`O=C(NCCc1ccc2c(c1)OCCO2)c1cc(S(=O)(=O)N2CCCC2)c…`
ZINC46703258	0.978	312.4 Da LogP 3.63 TPSA 66.0	✓ Ro5	✓ Clean	`O=c1[nH]c(-c2cccc(O)c2)nc2sc3c(c12)CCCCC3`
ZINC19203203	0.972	262.3 Da LogP 2.85 TPSA 76.2	✓ Ro5	✓ Clean	`Nc1c(C(=O)O)sc2nc3c(cc12)CCCCC3`
ZINC19798272	0.972	276.4 Da LogP 3.24 TPSA 76.2	✓ Ro5	✓ Clean	`Nc1c(C(=O)O)sc2nc3c(cc12)CCCCCC3`
ZINC225160	0.970	207.2 Da LogP 0.18 TPSA 102.2	✓ Ro5	✓ Clean	`N[C@@H](Cc1ccc2nonc2c1)C(=O)O`
ZINC225163	0.970	207.2 Da LogP 0.18 TPSA 102.2	✓ Ro5	✓ Clean	`N[C@H](Cc1ccc2nonc2c1)C(=O)O`
ZINC46702716	0.956	284.3 Da LogP 2.85 TPSA 66.0	✓ Ro5	✓ Clean	`O=c1[nH]c(-c2cccc(O)c2)nc2sc3c(c12)CCC3`
ZINC19798271	0.944	234.3 Da LogP 2.07 TPSA 76.2	✓ Ro5	✓ Clean	`Nc1c(C(=O)O)sc2nc3c(cc12)CCC3`
ZINC35904252	0.929	393.5 Da LogP 3.22 TPSA 53.1	✓ Ro5	✓ Clean	`CCOC(=O)N1CCN(CC(=O)N2c3ccccc3CCc3ccccc32)CC1`
ZINC3896046	0.926	316.4 Da LogP 4.61 TPSA 34.1	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2c(Sc3ccccc3)cccc21`
ZINC8493445	0.907	382.6 Da LogP 2.87 TPSA 66.5	✓ Ro5	✓ Clean	`CSc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCC3)CC2)cc1`
ZINC1568931	0.897	208.3 Da LogP 2.74 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCOC(=O)c1ccc(O)cc1`
ZINC22812418	0.887	339.5 Da LogP 2.28 TPSA 47.2	✓ Ro5	✓ Clean	`CN1CCN(CCCNCc2cn(CCC#N)c3ccccc23)CC1`
ZINC4986378	0.886	396.6 Da LogP 3.26 TPSA 66.5	✓ Ro5	✓ Clean	`CSc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCC3)CC2)cc1`
ZINC2959570	0.881	469.6 Da LogP 4.30 TPSA 63.0	✓ Ro5	✓ Clean	`COc1cccc(N2CCN(C(=O)c3ccc4c(c3)nc(S)n3c5ccccc5n…`
ZINC36382580	0.877	485.7 Da LogP 2.62 TPSA 69.2	✓ Ro5	✓ Clean	`COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCC…`
ZINC1568932	0.867	236.3 Da LogP 3.52 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCCCOC(=O)c1ccc(O)cc1`
ZINC1568933	0.867	278.4 Da LogP 4.69 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCCCCCCOC(=O)c1ccc(O)cc1`
ZINC1568934	0.867	250.3 Da LogP 3.91 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCCCCOC(=O)c1ccc(O)cc1`
ZINC2023161	0.867	222.3 Da LogP 3.13 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCCOC(=O)c1ccc(O)cc1`
ZINC2566003	0.867	264.4 Da LogP 4.30 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCCCCCOC(=O)c1ccc(O)cc1`
ZINC72436847	0.867	411.6 Da LogP 2.02 TPSA 69.7	✓ Ro5	✓ Clean	`CSc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCN(C)CC3)CC2)cc1`
ZINC1693418	0.852	278.3 Da LogP 3.60 TPSA 52.6	✓ Ro5	✓ Clean	`CCCCOC(=O)c1ccc(C(=O)OCCCC)cc1`

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.