Protein profile

PA3994

epoxide hydrolase

Genome: NC_002516.2

Gene: PA3994 Structure source: AlphaFold UniProt Q9HX27

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Amino acids 296

Annotations 2

Features 17

PDB binders 101

Druggability 0.74

Overview

Basic information about this protein and its source genome.

Accession: PA3994
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3994
Status: annotated
Amino acids: 296
Structure source: AlphaFold

GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc. 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.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 33.333
Human E-value: 7.94e-09
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 0.74

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MSRYAFVSTDVLDIAYLEWNPQGARSAVLLHGWPDSPHTWKDLAESLADAGYRVLAPALRGFAPTRFRDASTPRSGQLAALACDLLAFVDSLALQRPLLVGHDWGARAVASACGLREGVASHLVMLSVGYASNDPQQVLSLPQARSFWYQWFMATPRGERALREEGEAFARQMWDTWSPPGWYAERDFQEAAQAFSGPDWVAVVLHYYRHRWGFVAGKPRYGAAEQRLLPAPRLALPTLVLHGGADACTHPDGSRGREHYFSGRYQRLVLEGVGHFPQREAATQVADAILRFCADD

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc.
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.

Sequence Features

Domain/signature hits from InterPro and related databases.

17 records

Show feature table

Start	End	DB	Term	Name
28	288	Pfam	PF12697	Alpha/beta hydrolase family
28	288	InterPro	IPR000073	Alpha/beta hydrolase fold-1
5	294	SUPERFAMILY	SSF53474	alpha/beta-Hydrolases
5	294	InterPro	IPR029058	Alpha/Beta hydrolase fold
236	252	PRINTS	PR00412	Epoxide hydrolase signature
236	252	InterPro	IPR000639	Epoxide hydrolase-like
31	49	PRINTS	PR00412	Epoxide hydrolase signature
31	49	InterPro	IPR000639	Epoxide hydrolase-like
51	66	PRINTS	PR00412	Epoxide hydrolase signature
51	66	InterPro	IPR000639	Epoxide hydrolase-like
99	112	PRINTS	PR00412	Epoxide hydrolase signature
99	112	InterPro	IPR000639	Epoxide hydrolase-like
270	292	PRINTS	PR00412	Epoxide hydrolase signature
270	292	InterPro	IPR000639	Epoxide hydrolase-like
1	291	Gene3D	G3DSA:3.40.50.1820	alpha/beta hydrolase
1	291	InterPro	IPR029058	Alpha/Beta hydrolase fold
22	293	PANTHER	PTHR43329	EPOXIDE HYDROLASE

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 PA3994	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				0.74

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.

251 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 251 via homologs

Structural ligands 101 0 loaded crystals

Bioactive compounds 100 50 ZINC candidates

Drug-like & clean 210 1 PAINS alerts

Best available ligand signal

15P PDB via homolog 1529.8 Da · LogP 0.17 · TPSA 334.1

15P PDB via homolog 1LF PDB via homolog 1P8 PDB via homolog 24D PDB via homolog

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
15P	1ZD3	P34913	1529.8 Da LogP 0.17 TPSA 334.1	2 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO…`
1LF	4JNC	P34913	408.4 Da LogP 2.77 TPSA 83.0	✓ Ro5	✓ Clean	`Cc1nc(nc(n1)N2CCC(CC2)C(=O)NCc3ccccc3C(F)(F)F)NC`
1P8	5AKK	P34913	212.0 Da LogP 1.94 TPSA 29.1	✓ Ro5	✓ Clean	`c1cc2c(cc1Br)NC(=O)C2`
24D	3KOO	P34913	381.3 Da LogP 3.54 TPSA 67.4	✓ Ro5	✓ Clean	`c1cnc(nc1)OC2CCN(CC2)C(=O)NCc3ccc(cc3Cl)Cl`
2RU	4OCZ	P34913	357.4 Da LogP 3.47 TPSA 61.4	✓ Ro5	✓ Clean	`CC(C)C(=O)N1CCC(CC1)NC(=O)Nc2ccc(cc2)C(F)(F)F`
2RV	4OD0	P34913	359.3 Da LogP 3.11 TPSA 70.7	✓ Ro5	✓ Clean	`CCC(=O)N1CCC(CC1)NC(=O)Nc2ccc(cc2)OC(F)(F)F`
33N	3I1Y	P34913	316.4 Da LogP 4.03 TPSA 42.0	✓ Ro5	✓ Clean	`c1ccc(cc1)C(CCNC(=O)c2cccnc2)c3ccccc3`
34N	3I28	P34913	436.5 Da LogP 4.05 TPSA 87.0	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(cc1)C(CCNC(=O)c2ccc(cc2)C#N)c3c…`
3C5	4Y2P	P34913	198.3 Da LogP 2.47 TPSA 24.9	✓ Ro5	✓ Clean	`CNCc1cccc(c1)c2cccnc2`
49G	4Y2J	P34913	215.3 Da LogP 1.75 TPSA 29.9	✓ Ro5	✓ Clean	`Cn1ccc(n1)CNCCc2ccccc2`
49N	4Y2Q	P34913	231.2 Da LogP 1.51 TPSA 28.2	✓ Ro5	✓ Clean	`c1cc(c(nc1)N2CCNCC2)C(F)(F)F`
49O	4Y2R	P34913	188.2 Da LogP 0.36 TPSA 52.0	✓ Ro5	✓ Clean	`c1cc(c(nc1)N2CCNCC2)C#N`
49P	4Y2S	P34913	228.2 Da LogP 2.60 TPSA 38.0	✓ Ro5	✓ Clean	`c1cc(cc(c1)n2cc(cn2)O)C(F)(F)F`
49Q	4Y2T	P34913	242.3 Da LogP 3.19 TPSA 29.5	✓ Ro5	✓ Clean	`c1ccc(cc1)COc2ccc(cc2)CCCO`
49R	4Y2U	P34913	248.3 Da LogP 2.55 TPSA 50.4	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@@H]1Cc2ccccc2NC1`
49Z	4Y2Y	P34913	249.4 Da LogP 3.53 TPSA 12.0	✓ Ro5	✓ Clean	`Cc1ccc(s1)CNCCc2ccccc2F`
4A5	4Y2V	P34913	245.1 Da LogP 1.61 TPSA 55.1	✓ Ro5	✓ Clean	`c1c(c(nn1CC(=O)O)C2CC2)Br`
4UA	5ALH	P34913	521.7 Da LogP 4.53 TPSA 87.7	1 viol.	✓ Clean	`Cc1ccc(cc1)CNC(=O)N2CCC(CC2)(CNS(=O)(=O)c3cc(cc…`
4VY	5AI4	P34913	231.1 Da LogP 1.27 TPSA 36.4	✓ Ro5	✓ Clean	`CN(CCO)c1ccc(cn1)Br`
4XH	5AI6	P34913	208.1 Da LogP 3.00 TPSA 12.9	✓ Ro5	✓ Clean	`c1cc2c(cccn2)c(c1)Br`
5DQ	5ALS	P34913	410.4 Da LogP 3.86 TPSA 87.7	✓ Ro5	✓ Clean	`c1cc(ccc1c2[nH]c3c(ccnc3n2)S(=O)(=O)NC4CCCC4)C(…`
5ZM	5ALN	P34913	255.3 Da LogP 3.72 TPSA 29.1	✓ Ro5	✓ Clean	`CC1(c2cc(ccc2NC1=O)c3ccc(cc3)F)C`
6N4	5AKJ	P34913	194.3 Da LogP 1.65 TPSA 48.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)[nH]c(n2)SCCO`
6N6	5AKG	P34913	183.3 Da LogP 1.85 TPSA 51.8	✓ Ro5	✓ Clean	`c1cc(sc1)c2nnc(s2)N`
6N8	5AKL	P34913	304.4 Da LogP 4.27 TPSA 34.0	✓ Ro5	✓ Clean	`c1ccc(cc1)C(CCNC(=O)n2cccc2)c3ccccc3`
6NF	5AKI	P34913	256.4 Da LogP 3.46 TPSA 53.6	✓ Ro5	✓ Clean	`c1cnccc1c2cc(n[nH]2)NCC3CCCCC3`
6NJ	5AKY	P34913	222.3 Da LogP 3.35 TPSA 28.7	✓ Ro5	✓ Clean	`c1ccc(cc1)CCc2c3ccccc3[nH]n2`
6NM	5AKH	P34913	289.3 Da LogP 4.16 TPSA 41.6	✓ Ro5	✓ Clean	`c1cc(cc(c1)C(F)(F)F)c2c(cn[nH]2)c3ccncc3`
6NX	5AKZ	P34913	156.2 Da LogP 1.25 TPSA 41.1	✓ Ro5	✓ Clean	`CNC(=O)NC1CCCCC1`
6NZ	5AM5	P34913	219.3 Da LogP 3.38 TPSA 32.9	✓ Ro5	✓ Clean	`CCCC1=CC(=CNC1=O)C2CCCCC2`
6TZ	5ALV	P34913	162.2 Da LogP 2.22 TPSA 28.7	✓ Ro5	✓ Clean	`c1cc(cc(c1)F)c2cc[nH]n2`
7GM	5ALM	P34913	277.4 Da LogP 3.66 TPSA 12.5	✓ Ro5	✓ Clean	`C[C@]1(CCN(C1)CC2CC2)Oc3ccc(cc3)SC`
7WI	4C4Y	P34913	228.7 Da LogP 2.11 TPSA 50.4	✓ Ro5	✓ Clean	`COCCNC(=O)Nc1cccc(c1)Cl`
8NY	5AKX	P34913	244.0 Da LogP 2.17 TPSA 28.7	✓ Ro5	✓ Clean	`c1cc2c(cc1I)cn[nH]2`
8S9	5MWA	P34913	410.3 Da LogP 6.68 TPSA 63.3	1 viol.	✓ Clean	`c1ccc(cc1)c2c(nc(o2)c3cccc(c3)C(=O)O)c4ccc(c(c4…`
8TM	5ALR	P34913	321.3 Da LogP 4.99 TPSA 37.8	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(ncn2)Nc3ccc(cc3)SC(F)(F)F`
9XZ	5ALT	P34913	258.3 Da LogP 1.58 TPSA 82.5	✓ Ro5	✓ Clean	`Cn1nc(nn1)c2cc(cnc2N)c3ccsc3`
A0J	5ALO	P34913	317.4 Da LogP 3.54 TPSA 46.9	✓ Ro5	✓ Clean	`C[C@]1(c2cc(ccc2NC1=O)c3cnn(c3)C)Cc4ccccc4`
AUB	3WKE	P34913	412.5 Da LogP 4.34 TPSA 87.7	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)O)OC2CCC(CC2)NC(=O)NC34CC5CC(C3)C…`
B7H	5ALY	P34913	284.3 Da LogP 2.63 TPSA 81.6	✓ Ro5	✓ Clean	`Cc1c(n[nH]c1c2cc3c(c(c2)F)NC(=O)C3(C)C)C#N`
BSU	2ZJF	P95276	212.3 Da LogP 3.33 TPSA 41.1	✓ Ro5	✓ Clean	`c1ccc(cc1)NC(=O)Nc2ccccc2`
BXV	6AUM	P34913	438.4 Da LogP 4.80 TPSA 96.9	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)O)OC2CCC(CC2)NC(=O)Nc3ccc(cc3)OC(…`
CIU	1VJ5	P34913	344.2 Da LogP 3.75 TPSA 41.1	✓ Ro5	✓ Clean	`c1cc(ccc1NC(=O)NC2CCCCC2)I`
DUL	5ALX	P34913	263.4 Da LogP 3.63 TPSA 43.1	✓ Ro5	✓ Clean	`CCSc1cccc(c1)c2ccc(s2)C(=O)N`
E3N	6FR2	P34913	493.5 Da LogP 3.14 TPSA 97.0	✓ Ro5	✓ Clean	`CC(C)S(=O)(=O)N1CCC2(CC1)C[C@H](CCO2)NC(=O)NCc3…`
FCW	5ALD	P34913	215.3 Da LogP 3.23 TPSA 29.1	✓ Ro5	✓ Clean	`c1cc2c(cc1C3CCCCC3)CC(=O)N2`
FVS	4J03	P34913	606.8 Da LogP 8.68 TPSA 57.5	2 viol.	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(cc4C[C@H]([C@H]3[C@@H]1CC…`
G3Q	6HGV	P34913	363.5 Da LogP 3.27 TPSA 82.6	✓ Ro5	✓ Clean	`CC(C)(C)NC[C@H](COc1ccc(cc1)NC(=O)NC2CCCCC2)O`
G3T	6HGX	P34913	389.5 Da LogP 4.02 TPSA 62.8	✓ Ro5	✓ Clean	`CC(C)(C)N1CCO[C@@H](C1)COc2ccc(cc2)NC(=O)NC3CCC…`
G3W	6HGW	P34913	321.4 Da LogP 4.95 TPSA 21.3	✓ Ro5	✓ Clean	`c1ccc(cc1)Oc2ccc(cc2)CNCCc3ccc(cc3)F`
GVG	5AK4	P34913	158.2 Da LogP 2.39 TPSA 28.7	✓ Ro5	✓ Clean	`Cc1c(c[nH]n1)c2ccccc2`
GZP	5ALQ	P34913	228.3 Da LogP 2.84 TPSA 48.9	✓ Ro5	✓ Clean	`c1ccc(cc1)c2cc(n[nH]2)C3(CCCC3)O`
HD2	5ALU	P34913	426.6 Da LogP 3.00 TPSA 96.4	✓ Ro5	✓ Clean	`c1c(c(nc(n1)N[C@H]2CCOC2)C3CCCC3)C(=O)NC4[C@@H]…`
I5T	5AM1	P34913	376.5 Da LogP 3.75 TPSA 58.6	✓ Ro5	✓ Clean	`c1ccc(cc1)[C@H]2C[C@@H]2NC(=O)N3CCC4(CC3)CC(=O)…`
II6	5ALL	P34913	157.3 Da LogP 0.99 TPSA 46.2	✓ Ro5	✓ Clean	`C[C@@H]1C[C@@H](C[C@@H](C1)CO)CN`
J0U	7EBA	P34913	438.5 Da LogP 5.61 TPSA 96.2	1 viol.	✓ Clean	`CC(=CC[C@H](Cc1c(cc(c2c1O[C@@H](CC2=O)c3ccc(cc3…`
JF6	5AI0	P34913	161.2 Da LogP 1.32 TPSA 64.9	✓ Ro5	✓ Clean	`c1ccc(cc1)c2c(non2)N`
JQN	5ALW	P34913	297.4 Da LogP 3.46 TPSA 46.2	✓ Ro5	✓ Clean	`Cc1ccc(cc1)SCC(=O)c2ccc3c(c2)CC(=O)N3`
K2T	5AI8	P34913	164.2 Da LogP 2.19 TPSA 38.9	✓ Ro5	✓ Clean	`Cc1ccc2c(c1)sc(n2)N`
K78	5AI9	P34913	376.3 Da LogP 5.17 TPSA 32.3	1 viol.	Alert	`CC(C)(C)c1cc(c(c(c1)Br)O)CNCCCc2ccccc2`
KJU	5AIB	P34913	183.6 Da LogP 1.67 TPSA 38.3	✓ Ro5	✓ Clean	`c1cc2c(cc1Cl)NC(=O)CO2`
KUF	5AM2	P34913	159.2 Da LogP 1.84 TPSA 32.9	✓ Ro5	✓ Clean	`Cc1ccc2c(c1)C(=O)NC=C2`
KWB	5AIA	P34913	219.3 Da LogP 1.80 TPSA 60.4	✓ Ro5	✓ Clean	`c1cc(c(cc1C2CCCCC2)C(=O)[O-])O`
LWS	5AM0	P34913	258.3 Da LogP 3.06 TPSA 34.0	✓ Ro5	✓ Clean	`CC1(c2cc(cc(c2NC1=O)F)c3cccn3C)C`
MVJ	5AM4	P34913	285.4 Da LogP 3.73 TPSA 38.3	✓ Ro5	✓ Clean	`c1cc2c(cc1C3CCCCC3)C4(CCOCC4)C(=O)N2`
MZL	3OTQ	P34913	369.4 Da LogP 4.14 TPSA 72.7	✓ Ro5	✓ Clean	`CCc1cc(nn1c2ccc(cc2)NC(=O)c3cccnc3)c4cccnc4`
NC3	1ZD2	P34913	200.2 Da LogP 0.70 TPSA 78.4	✓ Ro5	✓ Clean	`C1CCC(CC1)NC(=O)NCC(=O)O`
NC4	1ZD3	P34913	228.3 Da LogP 1.48 TPSA 78.4	✓ Ro5	✓ Clean	`C1CCC(CC1)NC(=O)NCCCC(=O)O`
NC6	1ZD4	P34913	256.3 Da LogP 2.26 TPSA 78.4	✓ Ro5	✓ Clean	`C1CCC(CC1)NC(=O)NCCCCCC(=O)O`
NC7	1ZD5	P34913	270.4 Da LogP 2.65 TPSA 78.4	✓ Ro5	✓ Clean	`C1CCC(CC1)NC(=O)NCCCCCCC(=O)O`
OE1	5ALF	P34913	357.5 Da LogP 4.04 TPSA 66.1	✓ Ro5	✓ Clean	`CCCN(CCC)S(=O)(=O)c1ccc2c(c1)nc([nH]2)c3ccccc3`
ONR	5ALE	P34913	195.6 Da LogP 2.70 TPSA 46.3	✓ Ro5	✓ Clean	`c1cc(c(cc1Cl)c2ccno2)O`
OWW	6YL4	P34913	525.5 Da LogP 5.05 TPSA 104.9	2 viol.	✓ Clean	`CC(C#Cc1cccc(c1)C(=O)NCCC(c2ccccc2)c3ccc(cc3)OC…`
PTG	6I5G	P34913	316.4 Da LogP 5.01 TPSA 54.4	1 viol.	✓ Clean	`CCCCC\C=C\C=C1[C@H](C=CC1=O)C\C=C\CCCC(=O)O`
Q3B	5ALI	P34913	542.6 Da LogP 5.03 TPSA 142.1	2 viol.	✓ Clean	`COc1ccc(cc1)NC(=O)Nc2cccc(c2)c3c(n(cn3)C[C@@H]4…`
QYD	5ALP	P34913	343.4 Da LogP 3.92 TPSA 75.5	✓ Ro5	✓ Clean	`c1ccc(cc1)[C@H]2CN(CCS2)C(=O)Nc3ccc(cc3)[N+](=O…`
R4N	5ALG	P34913	481.0 Da LogP 4.55 TPSA 67.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)OC[C@@H](O2)CNC(=O)c3ccc4c(c3)N(C(=O…`
S0A	3WK4	P34913	204.3 Da LogP 2.61 TPSA 41.1	✓ Ro5	✓ Clean	`C[C@H](C1CC1)NC(=O)Nc2ccccc2`
S0B	3WK6	P34913	220.3 Da LogP 2.31 TPSA 24.4	✓ Ro5	✓ Clean	`C[C@@H]1CN=C(S1)NCCc2ccccc2`
S0C	3WK5	P34913	210.3 Da LogP 2.66 TPSA 42.0	✓ Ro5	✓ Clean	`c1csc(n1)NC(=O)CC2CCCC2`
S0D	3WK7	P34913	198.2 Da LogP 1.96 TPSA 46.5	✓ Ro5	✓ Clean	`Cn1cc(cn1)c2[nH]c3ccccc3n2`
S0E	3WK8	P34913	218.2 Da LogP 2.90 TPSA 38.9	✓ Ro5	✓ Clean	`c1cc2c(cc1C(F)(F)F)sc(n2)N`
S0F	3WK9	P34913	269.2 Da LogP 3.08 TPSA 38.9	✓ Ro5	✓ Clean	`c1cc(ccc1Cc2cnc(s2)N)Br`
S0G	3WKA	P34913	224.3 Da LogP -0.35 TPSA 84.1	✓ Ro5	✓ Clean	`CN1C(=C(C(=O)NC1=O)N2CCCCC2)N`
S0I	3WKB	P34913	238.3 Da LogP 2.65 TPSA 32.3	✓ Ro5	✓ Clean	`c1ccc(cc1)CN2CC(=O)Nc3c2cccc3`
S0J	3WKC	P34913	277.4 Da LogP 2.99 TPSA 53.1	✓ Ro5	✓ Clean	`Cc1cc(c(n1C[C@H]2CCCO2)C)c3csc(n3)N`
S0K	3WKD	P34913	288.4 Da LogP 2.84 TPSA 41.6	✓ Ro5	✓ Clean	`c1ccc(c(c1)NC(=O)c2ccsc2)N3CCOCC3`
S38	3ANS	P34913	262.3 Da LogP 2.84 TPSA 52.9	✓ Ro5	✓ Clean	`c1ccc(cc1)C2CC2NC(=O)c3ccc(cc3)C#N`
S74	4X6X	P34913	484.6 Da LogP 5.21 TPSA 78.9	1 viol.	✓ Clean	`c1ccc(cc1)[C@@H]2[C@@H](C2NC(=O)N3CCC(CC3)Oc4cc…`
SNO	5YB5	A0A0R5NGA4	165.1 Da LogP 1.67 TPSA 55.7	✓ Ro5	✓ Clean	`c1cc(ccc1[C@H]2CO2)[N+](=O)[O-]`
SZC	5FP0	P34913	409.4 Da LogP 4.47 TPSA 74.8	✓ Ro5	✓ Clean	`c1cc2c(c(c1)S(=O)(=O)NC3CCCC3)[nH]c(n2)c4ccc(cc…`
T5J	5ALJ	P34913	282.3 Da LogP 4.44 TPSA 45.2	✓ Ro5	✓ Clean	`Cc1ccc(cc1F)Nc2cc(c3c(n2)cccc3O)C`
TGX	5AIC	P34913	179.2 Da LogP 2.04 TPSA 29.1	✓ Ro5	✓ Clean	`Cc1ccc2c(c1)SCC(=O)N2`
TK9	7A7G	P34913	409.4 Da LogP 4.30 TPSA 75.6	✓ Ro5	✓ Clean	`CC[C@H](Cc1ccc(cc1)C(=O)NCc2ccc(cc2C(F)(F)F)OC)…`
V2Z	5AK5	P34913	215.3 Da LogP 1.78 TPSA 58.6	✓ Ro5	✓ Clean	`CCCC1=NC(=CNC1=O)c2cccnc2`
W9L	4C4Z	P34913	214.3 Da LogP 2.98 TPSA 41.1	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cccc2c1cccc2`
W9M	4C4X	P34913	233.1 Da LogP 3.09 TPSA 32.3	✓ Ro5	✓ Clean	`CN(C)C(=O)Nc1ccc(c(c1)Cl)Cl`
XM0	5AK3	P34913	133.2 Da LogP 1.11 TPSA 26.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)CC(C2)N`
XQ9	5ALZ	P34913	355.5 Da LogP 1.68 TPSA 78.5	✓ Ro5	✓ Clean	`CS(=O)(=O)N1CCC(CC1)NC(=O)NC23CC4CC(C2)CC(C4)C3`
YPN	5AK6	P34913	189.7 Da LogP 1.82 TPSA 33.1	✓ Ro5	✓ Clean	`c1cc(ncc1Cl)SCCO`
ZYI	3PDC	P34913	278.7 Da LogP 4.00 TPSA 55.1	✓ Ro5	✓ Clean	`c1cc2c(cc1Cl)nc(o2)NC(=O)CC3CCCC3`

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
CHEMBL3327073	P34913	10.70	471.4 Da LogP 5.13 TPSA 61.4	1 viol.	✓ Clean	`CCC(C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(C(F)(F)F)C(F…`
CHEMBL3818875	P34913	10.57	447.5 Da LogP 3.40 TPSA 115.6	✓ Ro5	✓ Clean	`CNc1nc(C)nc(N[C@H]2CCC[C@@H](C(=O)NCc3ccc(C#N)c…`
CHEMBL5746598	P34913	10.30	439.4 Da LogP 4.04 TPSA 70.7	✓ Ro5	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)C2(C(F)(F)…`
CHEMBL5891245	P34913	10.30	423.4 Da LogP 4.16 TPSA 61.4	✓ Ro5	✓ Clean	`O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)C2(C(F)(F)F…`
CHEMBL6038062	P34913	10.22	405.4 Da LogP 3.88 TPSA 70.7	✓ Ro5	✓ Clean	`CCC(C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(F)c2)…`
CHEMBL4752831	P34913	10.10	441.3 Da LogP 4.30 TPSA 61.4	✓ Ro5	✓ Clean	`O=C(Nc1ccc(C(F)(F)F)c(F)c1)NC1CCN(C(=O)C2(C(F)(…`
CHEMBL3104615	P34913	9.90	497.5 Da LogP 5.41 TPSA 61.9	1 viol.	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCCC2(CCN(C(=O)c3c(F…`
CHEMBL556717	P34913	9.85	436.5 Da LogP 4.05 TPSA 87.0	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc([C@@H](CCNC(=O)c2ccc(C#N)cc2)c2…`
CHEMBL4748112	P34913	9.82	389.3 Da LogP 3.25 TPSA 70.7	✓ Ro5	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)c(F)c1)NC1CCN(C(=O)C2CC2)C…`
CHEMBL3327078	P34913	9.72	387.4 Da LogP 3.74 TPSA 70.7	✓ Ro5	✓ Clean	`CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2…`
CHEMBL2436573	P34913	9.70	481.4 Da LogP 4.59 TPSA 82.1	✓ Ro5	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3cc(O…`
CHEMBL2436575	P34913	9.70	498.5 Da LogP 5.29 TPSA 74.8	1 viol.	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3cccc…`
CHEMBL2436579	P34913	9.70	478.5 Da LogP 4.61 TPSA 87.9	✓ Ro5	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3cnoc…`
CHEMBL3327067	P34913	9.66	371.4 Da LogP 3.86 TPSA 61.4	✓ Ro5	✓ Clean	`CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)…`
CHEMBL4740401	P34913	9.66	395.4 Da LogP 4.03 TPSA 74.6	✓ Ro5	✓ Clean	`Cc1occc1C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1`
CHEMBL4781745	P34913	9.66	395.4 Da LogP 4.03 TPSA 74.6	✓ Ro5	✓ Clean	`Cc1ccoc1C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1`
CHEMBL3325465	P34913	9.64	337.5 Da LogP 3.29 TPSA 61.4	✓ Ro5	✓ Clean	`CCC(C)C(=O)N1CCC(NC(=O)N[C@H]2CC[C@H](CC)CC2)CC1`
CHEMBL5570637	P34913	9.60	590.6 Da LogP 3.45 TPSA 143.1	1 viol.	✓ Clean	`COC(=O)CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O…`
CHEMBL5571161	P34913	9.60	591.5 Da LogP 2.78 TPSA 166.2	1 viol.	✓ Clean	`O=C(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)Nc3…`
CHEMBL592741	P34913	9.60	457.4 Da LogP 4.15 TPSA 75.7	✓ Ro5	✓ Clean	`CS(=O)(=O)c1cccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)C…`
CHEMBL4764213	P34913	9.59	411.4 Da LogP 3.91 TPSA 83.8	✓ Ro5	✓ Clean	`Cc1ccoc1C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)C…`
CHEMBL2397148	P34913	9.55	438.4 Da LogP 4.80 TPSA 96.9	✓ Ro5	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@H](Oc2ccc(…`
CHEMBL589138	P34913	9.54	472.4 Da LogP 3.65 TPSA 87.7	✓ Ro5	✓ Clean	`CNS(=O)(=O)c1ccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)C…`
CHEMBL2436563	P34913	9.52	467.4 Da LogP 5.14 TPSA 52.7	1 viol.	✓ Clean	`O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3c(F)c…`
CHEMBL2436574	P34913	9.52	481.9 Da LogP 5.40 TPSA 61.9	1 viol.	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3cccc…`
CHEMBL2436586	P34913	9.52	479.4 Da LogP 4.77 TPSA 61.9	✓ Ro5	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)C3(C(F…`
CHEMBL2436591	P34913	9.52	441.5 Da LogP 4.87 TPSA 61.9	✓ Ro5	✓ Clean	`CCC(CC)C(=O)N1CCC2(CCN(C(=O)Nc3ccc(OC(F)(F)F)cc…`
CHEMBL556234	P34913	9.52	510.5 Da LogP 4.52 TPSA 85.4	1 viol.	✓ Clean	`CS(=O)(=O)c1ccc(C(CCNC(=O)c2ccc(OCC(F)(F)F)nc2)…`
CHEMBL3327077	P34913	9.51	373.4 Da LogP 3.35 TPSA 70.7	✓ Ro5	✓ Clean	`CC(C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1`
CHEMBL4743434	P34913	9.51	391.4 Da LogP 3.49 TPSA 70.7	✓ Ro5	✓ Clean	`CC(C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(F)c2)C…`
CHEMBL4752121	P34913	9.48	397.4 Da LogP 3.60 TPSA 83.8	✓ Ro5	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)c2ccoc2)CC1`
CHEMBL592743	P34913	9.47	436.3 Da LogP 4.11 TPSA 70.7	✓ Ro5	✓ Clean	`CNC(=O)c1ccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)c…`
CHEMBL215387	P34913	9.46	392.6 Da LogP 5.24 TPSA 78.4	1 viol.	✓ Clean	`O=C(O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2`
CHEMBL3327074	P34913	9.44	387.4 Da LogP 3.74 TPSA 70.7	✓ Ro5	✓ Clean	`CCC(C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1`
CHEMBL3327066	P34913	9.43	371.4 Da LogP 3.86 TPSA 61.4	✓ Ro5	✓ Clean	`CCC(C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1`
CHEMBL4741174	P34913	9.43	389.4 Da LogP 4.00 TPSA 61.4	✓ Ro5	✓ Clean	`CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)c(F)…`
CHEMBL4756077	P34913	9.42	373.4 Da LogP 3.37 TPSA 61.4	✓ Ro5	✓ Clean	`O=C(Nc1ccc(C(F)(F)F)c(F)c1)NC1CCN(C(=O)C2CC2)CC1`
CHEMBL4780369	P34913	9.42	377.3 Da LogP 3.59 TPSA 70.7	✓ Ro5	✓ Clean	`CCOC(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)c(F)c2)CC1`
CHEMBL1257405	P34913	9.40	371.4 Da LogP 3.11 TPSA 70.7	✓ Ro5	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)C2CC2)CC1`
CHEMBL1257517	P34913	9.40	399.3 Da LogP 3.26 TPSA 70.7	✓ Ro5	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)C(F)(F)F)C…`
CHEMBL1257635	P34913	9.40	395.4 Da LogP 2.52 TPSA 87.7	✓ Ro5	✓ Clean	`CCS(=O)(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1`
CHEMBL1257759	P34913	9.40	457.5 Da LogP 3.87 TPSA 87.7	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc…`
CHEMBL1258558	P34913	9.40	344.2 Da LogP 3.52 TPSA 61.4	✓ Ro5	✓ Clean	`CCC(=O)N1CCC(NC(=O)Nc2cc(Cl)cc(Cl)c2)CC1`
CHEMBL1258785	P34913	9.40	443.4 Da LogP 4.50 TPSA 61.4	✓ Ro5	✓ Clean	`CCC(=O)N1CCC(NC(=O)Nc2ccc(C(F)(C(F)(F)F)C(F)(F)…`
CHEMBL1609005	P34913	9.40	276.4 Da LogP 3.44 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(NC1CCCCC1)NC1C2CC3CC(C2)CC1C3`
CHEMBL1817677	P34913	9.40	332.9 Da LogP 4.99 TPSA 41.1	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1Cl`
CHEMBL1818385	P34913	9.40	324.3 Da LogP 4.19 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(Nc1ccc(F)c(F)c1F)NC12CC3CC(CC(C3)C1)C2`
CHEMBL1818387	P34913	9.40	288.3 Da LogP 4.20 TPSA 41.1	✓ Ro5	✓ Clean	`CCCCCCCNC(=O)Nc1ccc(F)c(F)c1F`
CHEMBL1818390	P34913	9.40	300.3 Da LogP 4.34 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(Nc1ccc(F)c(F)c1F)NC1CCCCCCC1`
CHEMBL1818404	P34913	9.40	294.8 Da LogP 4.88 TPSA 41.1	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)NC2CCCCCCC2)cc1Cl`
CHEMBL1818407	P34913	9.40	320.3 Da LogP 4.94 TPSA 41.1	✓ Ro5	✓ Clean	`CCCCCCCNC(=O)Nc1cccc(C(F)(F)F)c1F`
CHEMBL1818408	P34913	9.40	332.3 Da LogP 5.08 TPSA 41.1	1 viol.	✓ Clean	`O=C(Nc1cccc(C(F)(F)F)c1F)NC1CCCCCCC1`
CHEMBL2313193	P34913	9.40	388.5 Da LogP 3.05 TPSA 86.7	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(O)cc3)CC2)c(C…`
CHEMBL2436564	P34913	9.40	483.4 Da LogP 5.02 TPSA 61.9	1 viol.	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3c(F)…`
CHEMBL2436577	P34913	9.40	463.5 Da LogP 3.84 TPSA 87.7	✓ Ro5	✓ Clean	`Cc1cnc(C(=O)N2CCC3(CCN(C(=O)Nc4ccc(OC(F)(F)F)cc…`
CHEMBL2436578	P34913	9.40	452.4 Da LogP 4.04 TPSA 87.9	✓ Ro5	✓ Clean	`Cc1cc(C(=O)N2CCC3(CCN(C(=O)Nc4ccc(OC(F)(F)F)cc4…`
CHEMBL2436593	P34913	9.40	491.5 Da LogP 4.77 TPSA 82.1	✓ Ro5	✓ Clean	`O=C(CCc1cccc(O)c1)N1CCC2(CC1)CCN(C(=O)Nc1ccc(OC…`
CHEMBL3104441	P34913	9.40	503.5 Da LogP 4.54 TPSA 71.1	1 viol.	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCOC2(CCN(C(=O)C3(c4…`
CHEMBL374322	P34913	9.40	386.5 Da LogP 4.78 TPSA 50.4	✓ Ro5	✓ Clean	`O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@@H](Oc2cc…`
CHEMBL4072536	P34913	9.40	411.4 Da LogP 5.10 TPSA 47.6	1 viol.	✓ Clean	`COc1ccc(CNC(=O)c2ccc(F)c(OC3CCCC3)c2)c(C(F)(F)F…`
CHEMBL4099452	P34913	9.40	393.4 Da LogP 4.97 TPSA 47.6	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)c2cccc(OC3CCCC3)c2)c(C(F)(F)F)c1`
CHEMBL4641404	P34913	9.40	501.0 Da LogP 4.20 TPSA 104.2	1 viol.	✓ Clean	`O=C(O)c1ccc(O[C@H]2CC[C@H](N3C(=O)C(=O)N(C45CC6…`
CHEMBL4643551	P34913	9.40	447.0 Da LogP 4.70 TPSA 87.7	✓ Ro5	✓ Clean	`O=C(NC12CC3CC(CC(Cl)(C3)C1)C2)N[C@H]1CC[C@H](Oc…`
CHEMBL4746902	P34913	9.40	314.3 Da LogP 3.90 TPSA 50.4	✓ Ro5	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CC2CCC1C2`
CHEMBL4750771	P34913	9.40	502.8 Da LogP 6.36 TPSA 82.3	2 viol.	✓ Clean	`CC1(C)C2CCC1(C)C(NC(=O)NCCCCCCCCNC(=O)NC1CC3CCC…`
CHEMBL4752759	P34913	9.40	405.4 Da LogP 3.88 TPSA 70.7	✓ Ro5	✓ Clean	`CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(F…`
CHEMBL4759033	P34913	9.40	418.6 Da LogP 4.30 TPSA 82.3	✓ Ro5	✓ Clean	`O=C(NCCCCCCCCNC(=O)NC1CC2CCC1C2)NC1CC2CCC1C2`
CHEMBL4786305	P34913	9.40	442.6 Da LogP 4.63 TPSA 82.3	✓ Ro5	✓ Clean	`O=C(NCCCCCCCCCCNC(=O)NC1CC2C=CC1C2)NC1CC2C=CC1C2`
CHEMBL4872738	P34913	9.40	381.5 Da LogP 4.26 TPSA 61.4	✓ Ro5	✓ Clean	`O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)NC1C2CC3CC(C2)CC1C3`
CHEMBL5084744	P34913	9.40	509.0 Da LogP 5.95 TPSA 87.7	2 viol.	✓ Clean	`O=C(NC12CC3CC(Cl)(CC(C1)c1ccccc13)C2)N[C@H]1CC[…`
CHEMBL5180183	P34913	9.40	258.4 Da LogP 3.10 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(NC1=CC=CC1)NC12CC3CC(CC(C3)C1)C2`
CHEMBL5197282	P34913	9.40	421.6 Da LogP 4.29 TPSA 61.4	✓ Ro5	✓ Clean	`CC12CC3CC(NC(=O)NC4CCN(C(=O)C5CC5)CC4)(CC(C1)c1…`
CHEMBL5197431	P34913	9.40	459.7 Da LogP 4.09 TPSA 78.5	✓ Ro5	✓ Clean	`CC(C)S(=O)(=O)N1CCC(NC(=O)NC23CC4CC(C)(CC(C2)c2…`
CHEMBL5204900	P34913	9.40	590.0 Da LogP 6.28 TPSA 95.6	2 viol.	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)CCNc2c3c(n…`
CHEMBL5207628	P34913	9.40	670.2 Da LogP 8.18 TPSA 95.6	2 viol.	✓ Clean	`CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCCC(=O)N4CCC(N…`
CHEMBL5567500	P34913	9.40	526.7 Da LogP 4.05 TPSA 128.8	1 viol.	✓ Clean	`CC12CC3CC(C)(C1)CC(NC(=O)N[C@H]1CC[C@H](Oc4ccc(…`
CHEMBL5591117	P34913	9.40	468.6 Da LogP 3.46 TPSA 110.8	✓ Ro5	✓ Clean	`CC12CC3CC(C)(C1)CC(NC(=O)NC1CCN(C(=O)c4ccc(C(=O…`
CHEMBL562081	P34913	9.40	489.6 Da LogP 3.58 TPSA 97.4	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(C(=O)NCCC(c2ccc(F)cc2)c2ccc(S(C…`
CHEMBL5984913	P34913	9.39	536.0 Da LogP 5.24 TPSA 52.7	2 viol.	✓ Clean	`O=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)Cc3ccc…`
CHEMBL3327069	P34913	9.37	397.3 Da LogP 3.77 TPSA 61.4	✓ Ro5	✓ Clean	`O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)CC(F)(F)F)C…`
CHEMBL3327087	P34913	9.36	423.5 Da LogP 3.30 TPSA 87.7	✓ Ro5	✓ Clean	`CCCCS(=O)(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)C…`
CHEMBL589376	P34913	9.36	404.3 Da LogP 4.62 TPSA 65.4	✓ Ro5	✓ Clean	`N#Cc1ccccc1OC1CCN(C(=O)NCc2ccc(Cl)cc2Cl)CC1`
CHEMBL3327065	P34913	9.31	355.4 Da LogP 3.23 TPSA 61.4	✓ Ro5	✓ Clean	`O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)C2CC2)CC1`
CHEMBL3327068	P34913	9.31	371.4 Da LogP 3.86 TPSA 61.4	✓ Ro5	✓ Clean	`CC(C)CC(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1`
CHEMBL4749102	P34913	9.31	375.4 Da LogP 3.61 TPSA 61.4	✓ Ro5	✓ Clean	`CC(C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)c(F)c2)CC1`
CHEMBL2031812	P34913	9.30	362.5 Da LogP 5.57 TPSA 50.4	1 viol.	✓ Clean	`O=C(Nc1ccc(Oc2ccccc2)cc1)NC12CC3CC(CC(C3)C1)C2`
CHEMBL2392692	P34913	9.30	503.3 Da LogP 3.42 TPSA 92.3	1 viol.	✓ Clean	`CNc1nc(C)nc(N2CCC(C(=O)NCc3ccc(Br)cc3OC(F)(F)F)…`
CHEMBL3104442	P34913	9.30	507.5 Da LogP 4.06 TPSA 80.3	1 viol.	✓ Clean	`COc1ccccc1CC(=O)N1CCC2(CC1)CN(C(=O)Nc1ccc(OC(F)…`
CHEMBL3353250	P34913	9.30	513.0 Da LogP 5.75 TPSA 83.6	2 viol.	✓ Clean	`CCN(CC)C(=O)c1cc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(Cl…`
CHEMBL3677982	P34913	9.30	513.9 Da LogP 6.22 TPSA 89.5	2 viol.	✓ Clean	`CC(C)(C)OC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc…`
CHEMBL3677985	P34913	9.30	494.5 Da LogP 4.97 TPSA 92.8	✓ Ro5	✓ Clean	`CCN(CC)C(=O)c1cc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC…`
CHEMBL3677986	P34913	9.30	492.5 Da LogP 4.73 TPSA 92.8	✓ Ro5	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@H](Oc2ccnc…`
CHEMBL3677987	P34913	9.30	403.4 Da LogP 5.09 TPSA 74.1	1 viol.	✓ Clean	`N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(C(F)(F)F)c…`
CHEMBL3677988	P34913	9.30	369.9 Da LogP 4.72 TPSA 74.1	✓ Ro5	✓ Clean	`N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(Cl)cc3)CC2…`
CHEMBL3677989	P34913	9.30	419.4 Da LogP 4.97 TPSA 83.4	✓ Ro5	✓ Clean	`N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)…`
CHEMBL376647	P34913	9.30	418.5 Da LogP 5.06 TPSA 50.4	1 viol.	✓ Clean	`O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@H](OCc2c(…`
CHEMBL3901070	P34913	9.30	469.9 Da LogP 5.23 TPSA 79.5	1 viol.	✓ Clean	`CNC(=O)c1ccc(OC2CCC(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)…`
CHEMBL4535555	P34913	9.30	464.6 Da LogP 4.69 TPSA 87.7	✓ Ro5	✓ Clean	`O=C(NC1C2CC3C4CC5CC3C1C(C5)C4C2)N[C@H]1CC[C@H](…`
CHEMBL5093683	P34913	9.30	492.6 Da LogP 5.68 TPSA 87.7	1 viol.	✓ Clean	`O=C(NC12CC3CC(F)(CC(C1)c1ccccc13)C2)N[C@H]1CC[C…`
CHEMBL5883141	P34913	9.30	507.4 Da LogP 4.55 TPSA 78.7	1 viol.	✓ Clean	`Cc1noc(C)c1C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccc(Cl)cc…`

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
ZINC12416741	1.000	212.3 Da LogP 3.33 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)Nc1ccccc1`
ZINC14983580	1.000	244.0 Da LogP 2.17 TPSA 28.7	✓ Ro5	✓ Clean	`Ic1ccc2[nH]ncc2c1`
ZINC1580161	1.000	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	1.000	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	1.000	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC167915141	1.000	447.5 Da LogP 3.40 TPSA 115.6	✓ Ro5	✓ Clean	`CNc1nc(C)nc(N[C@H]2CCC[C@@H](C(=O)NCc3ccc(C#N)c…`
ZINC22053355	1.000	231.1 Da LogP 1.27 TPSA 36.4	✓ Ro5	✓ Clean	`CN(CCO)c1ccc(Br)cn1`
ZINC2538713	1.000	245.1 Da LogP 1.61 TPSA 55.1	✓ Ro5	✓ Clean	`O=C(O)Cn1cc(Br)c(C2CC2)n1`
ZINC2577874	1.000	212.0 Da LogP 1.94 TPSA 29.1	✓ Ro5	✓ Clean	`O=C1Cc2ccc(Br)cc2N1`
ZINC3379242	1.000	277.4 Da LogP 2.99 TPSA 53.1	✓ Ro5	✓ Clean	`Cc1cc(-c2csc(N)n2)c(C)n1C[C@H]1CCCO1`
ZINC3379246	1.000	277.4 Da LogP 2.99 TPSA 53.1	✓ Ro5	✓ Clean	`Cc1cc(-c2csc(N)n2)c(C)n1C[C@@H]1CCCO1`
ZINC3379396	1.000	224.3 Da LogP -0.35 TPSA 84.1	✓ Ro5	✓ Clean	`Cn1c(N)c(N2CCCCC2)c(=O)[nH]c1=O`
ZINC34317654	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC3895072	1.000	276.4 Da LogP 3.59 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(NC1CCCCC1)NC12CC3CC(CC(C3)C1)C2`
ZINC44076059	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4741283	1.000	290.5 Da LogP 3.98 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(NC1CCCCCC1)NC12CC3CC(CC(C3)C1)C2`
ZINC5210101	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5997860	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC6564525	1.000	290.4 Da LogP 3.45 TPSA 67.6	✓ Ro5	✓ Clean	`CCCCc1nc2[nH]nc(N)c2c2c1CSC(C)(C)C2`
ZINC409026	0.944	346.4 Da LogP 4.97 TPSA 82.3	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)Nc1ccc(NC(=O)Nc2ccccc2)cc1`
ZINC13331740	0.897	248.4 Da LogP 2.81 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(NC1CCC1)NC12CC3CC(CC(C3)C1)C2`
ZINC89633484	0.889	386.5 Da LogP 3.65 TPSA 66.5	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1`
ZINC161812	0.882	202.3 Da LogP 0.75 TPSA 52.0	✓ Ro5	✓ Clean	`N#Cc1cccnc1N1CCCNCC1`
ZINC12870513	0.851	429.5 Da LogP 3.30 TPSA 95.6	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)…`
ZINC427332	0.841	329.4 Da LogP 3.26 TPSA 66.1	✓ Ro5	✓ Clean	`CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3ccccc3)nc2c1`
ZINC4477918	0.828	234.3 Da LogP 2.42 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(NC1CC1)NC12CC3CC(CC(C3)C1)C2`
ZINC28416	0.810	346.4 Da LogP 4.97 TPSA 82.3	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)Nc1ccccc1NC(=O)Nc1ccccc1`
ZINC312939	0.810	346.4 Da LogP 4.97 TPSA 82.3	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)Nc1cccc(NC(=O)Nc2ccccc2)c1`
ZINC8852200	0.804	332.8 Da LogP 4.50 TPSA 61.4	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)N[C@@H](C)CCc2ccc(O)cc2)cc1Cl`
ZINC8852203	0.804	332.8 Da LogP 4.50 TPSA 61.4	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)N[C@H](C)CCc2ccc(O)cc2)cc1Cl`
ZINC4102555	0.800	262.4 Da LogP 2.67 TPSA 67.6	✓ Ro5	✓ Clean	`CCc1nc2[nH]nc(N)c2c2c1CSC(C)(C)C2`
ZINC409014	0.793	338.2 Da LogP 4.60 TPSA 70.2	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1`
ZINC13095780	0.784	451.6 Da LogP 1.99 TPSA 126.6	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc…`
ZINC13137168	0.784	402.5 Da LogP 3.35 TPSA 75.7	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c…`
ZINC14787335	0.774	290.3 Da LogP 1.55 TPSA 79.8	✓ Ro5	✓ Clean	`N#Cc1cccnc1N1CCN(c2ncccc2C#N)CC1`
ZINC5670801	0.774	317.1 Da LogP 4.92 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(Nc1ccc(F)c(F)c1)Nc1ccc(Cl)c(Cl)c1`
ZINC1732165	0.773	288.3 Da LogP 5.00 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)Nc1ccc(-c2ccccc2)cc1`
ZINC236869	0.773	269.3 Da LogP 3.29 TPSA 70.2	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(NC(=O)Nc2ccccc2)cc1`
ZINC406515	0.773	228.3 Da LogP 3.04 TPSA 61.4	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)Nc1ccc(O)cc1`
ZINC15560371	0.769	429.5 Da LogP 2.70 TPSA 95.6	✓ Ro5	✓ Clean	`CNC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)…`
ZINC276242	0.767	299.1 Da LogP 4.78 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(Nc1ccc(Cl)cc1)Nc1ccc(F)c(Cl)c1`
ZINC391457	0.767	282.1 Da LogP 4.03 TPSA 54.0	✓ Ro5	✓ Clean	`O=C(Nc1ccncc1)Nc1ccc(Cl)c(Cl)c1`
ZINC408600	0.767	297.1 Da LogP 4.34 TPSA 61.4	✓ Ro5	✓ Clean	`O=C(Nc1ccc(O)cc1)Nc1ccc(Cl)c(Cl)c1`
ZINC58264061	0.762	317.3 Da LogP 2.53 TPSA 70.2	✓ Ro5	✓ Clean	`CCCCCNC(=O)NCC(=O)Nc1ccc(F)c(F)c1F`
ZINC16607410	0.755	386.5 Da LogP 3.65 TPSA 66.5	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1`
ZINC6919641	0.755	314.4 Da LogP 4.55 TPSA 42.0	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(SCc2nc3ccccc3s2)cc1`
ZINC916069327	0.755	459.6 Da LogP 3.91 TPSA 104.8	✓ Ro5	✓ Clean	`CCOC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3…`
ZINC13817026	0.750	456.5 Da LogP 4.80 TPSA 116.5	✓ Ro5	✓ Clean	`C=C(C)[C@H](CCC(C)(C)O)Cc1c(O)cc(OC)c2c1O[C@H](…`
ZINC13320198	0.745	300.4 Da LogP 4.28 TPSA 41.1	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)N[C@@H](C)CCc2ccccc2)cc1F`
ZINC13320199	0.745	300.4 Da LogP 4.28 TPSA 41.1	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)N[C@H](C)CCc2ccccc2)cc1F`

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.