Compound detail

SMILES: C/C1=C/C(=O)O[C@H](C(C)(C)C)CCC[C@H](O)CCC[C@@H](O)CCC[C@@H](O)CCC[C@@H](O)CCC[C@H](O)CCC[C@@H](O)CCC[C@@H](O)CCCCC[C@H](O)C1

Formula: C44H84O10 | MW: 773.1459999999997

LogP: 7.324100000000012 | TPSA: 188.14

HBA/HBD: 10/8 | RotB: -

InChIKey: KIJBTKGTZNJGKC-BCNAINRGSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Highlighted: 1 pattern Michael acceptor (extended) Clear highlight

Bio motif

H-bond acceptor O ×2 H-bond donor ×8 Michael acceptor (extended) Metal chelator

Functional group

Carbonyl Ester Alcohol ×8 Lactone Enone Ether Alkene

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Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.302042	-
DOCK_BASE_INTER_RANK	-0.432254	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	0.000000	-
DOCK_CLASH_COUNT	0.000000	-
DOCK_CONTACT_COUNT	10.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_EXPERIMENT	T11	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT_ID	9	-
DOCK_EXPERIMENT_ID	14	-
DOCK_FINAL_RANK	3.378542	-
DOCK_FINAL_RANK	3.989434	-
DOCK_GEOMETRY_ALERT	ok	-
DOCK_GEOMETRY_ALERT	ok	-
DOCK_GEOM_OK	1	-
DOCK_GEOM_OK	1	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA209	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:ARG74	1	-
DOCK_IFP::A:ASN193	1	-
DOCK_IFP::A:GLN220	1	-
DOCK_IFP::A:GLU192	1	-
DOCK_IFP::A:GLY191	1	-
DOCK_IFP::A:GLY85	1	-
DOCK_IFP::A:HIS222	1	-
DOCK_IFP::A:LEU194	1	-
DOCK_IFP::A:LEU73	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS89	1	-
DOCK_IFP::A:MET70	1	-
DOCK_IFP::A:PHE190	1	-
DOCK_IFP::A:PHE199	1	-
DOCK_IFP::A:PRO187	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:PRO223	1	-
DOCK_IFP::A:SER86	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:VAL221	1	-
DOCK_IFP::A:VAL88	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.000000	-
DOCK_MAX_CLASH_OVERLAP	0.000000	-
DOCK_POSE_COUNT	32	-
DOCK_POSE_COUNT	32	-
DOCK_PRE_RANK	1.448385	-
DOCK_PRE_RANK	1.894222	-
DOCK_PRIMARY_POSE_ID	20533	-
DOCK_PRIMARY_POSE_ID	34662	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T11	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T16	-
DOCK_RESIDUE_CONTACTS	A:ASN193;A:GLN220;A:GLU192;A:GLY191;A:HIS222;A:LEU194;A:PHE190;A:PHE199;A:PRO223;A:VAL221	-
DOCK_RESIDUE_CONTACTS	A:ALA209;A:ALA90;A:ARG74;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:SER86;A:TYR210;A:VAL88	-
DOCK_SCAFFOLD	O=C1C=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO1	-
DOCK_SCAFFOLD	O=C1C=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO1	-
DOCK_SCORE	-16.934100	-
DOCK_SCORE	-23.916500	-
DOCK_SCORE_INTER	-16.310300	-
DOCK_SCORE_INTER	-23.341700	-
DOCK_SCORE_INTER_KCAL	-3.895650	-
DOCK_SCORE_INTER_KCAL	-5.575072	-
DOCK_SCORE_INTER_NORM	-0.302042	-
DOCK_SCORE_INTER_NORM	-0.432254	-
DOCK_SCORE_INTRA	-0.623808	-
DOCK_SCORE_INTRA	-0.574773	-
DOCK_SCORE_INTRA_KCAL	-0.148994	-
DOCK_SCORE_INTRA_KCAL	-0.137282	-
DOCK_SCORE_INTRA_NORM	-0.011552	-
DOCK_SCORE_INTRA_NORM	-0.010644	-
DOCK_SCORE_KCAL	-4.044642	-
DOCK_SCORE_KCAL	-5.712360	-
DOCK_SCORE_NORM	-0.313594	-
DOCK_SCORE_NORM	-0.442898	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	results_T11_top1000.sdf	-
DOCK_SOURCE_FILE	results_T16_top1000.sdf	-
DOCK_SOURCE_FORMULA	C44H84O10	-
DOCK_SOURCE_FORMULA	C44H84O10	-
DOCK_SOURCE_HBA	10.000000	-
DOCK_SOURCE_HBA	10.000000	-
DOCK_SOURCE_HBD	8.000000	-
DOCK_SOURCE_HBD	8.000000	-
DOCK_SOURCE_HEAVY_ATOMS	54.000000	-
DOCK_SOURCE_HEAVY_ATOMS	54.000000	-
DOCK_SOURCE_LOGP	7.324100	-
DOCK_SOURCE_LOGP	7.324100	-
DOCK_SOURCE_MW	773.146000	-
DOCK_SOURCE_MW	773.146000	-
DOCK_SOURCE_NAME	OHD_Leishmania_61	-
DOCK_SOURCE_NAME	OHD_Leishmania_61	-
DOCK_SOURCE_RINGS	1.000000	-
DOCK_SOURCE_RINGS	1.000000	-
DOCK_SOURCE_TPSA	188.140000	-
DOCK_SOURCE_TPSA	188.140000	-
DOCK_STRAIN_DELTA	44.169279	-
DOCK_STRAIN_DELTA	46.920186	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T11	-
DOCK_TARGET	T16	-
EXACT_MASS	772.6064488879999	Da
FORMULA	C44H84O10	-
HBA	10	-
HBD	8	-
LOGP	7.324100000000012	-
MOL_WEIGHT	773.1459999999997	g/mol
QED_SCORE	0.1159384520131652	-
ROTATABLE_BONDS	0	-
TPSA	188.14	A^2

Samples

Batch	Amount	Purity	State

Containers

Name	Location	QR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection

Target	Experiment	Report	Poses	Best rank	Best score	Native overlap	Native recall	RMSD
T11	T11	dockmulti_91311c650f2e_T11	32 native pose available	3.3785415169886415	-16.9341	10	0.56	-	Best pose
T16	T16	dockmulti_91311c650f2e_T16	32 native pose available	3.989433557803564	-23.9165	10	0.83	-	Best pose

T11 — T11 32 poses · report dockmulti_91311c650f2e_T11

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
17	3.3785415169886415	-0.302042	-16.9341	3	10	10	0.56	0.20	0.40	0.50	-	no	5 protein contact clashes; high strain Δ 44.2	Open pose
13	4.135345005493351	-0.301136	-17.1204	1	11	11	0.61	0.20	0.20	0.25	-	no	6 protein contact clashes; high strain Δ 51.8	Open pose
8	5.184586219257951	-0.394996	-21.7937	5	13	8	0.44	0.40	0.60	0.50	-	no	9 protein contact clashes; high strain Δ 53.8	Open pose
9	52.68348571960475	-0.318434	-14.4556	7	12	8	0.44	0.20	0.40	0.25	-	no	9 protein contact clashes	Open pose
33	52.468972121178716	-0.326298	-17.487	5	16	13	0.72	0.40	0.40	0.50	-	yes	excluded; 1 protein clash	Open pose
21	52.73971816891896	-0.426576	-21.8785	8	11	11	0.61	0.80	0.80	0.75	-	yes	excluded; 1 protein clash	Open pose
22	53.00965846081244	-0.387408	-20.9218	7	12	10	0.56	0.80	0.80	0.75	-	yes	excluded; 1 protein clash	Open pose
32	53.081998438751256	-0.350846	-19.4713	7	15	10	0.56	0.40	0.40	0.25	-	yes	excluded; 1 protein clash	Open pose
18	53.113692924817954	-0.373194	-20.4751	4	14	9	0.50	0.20	0.20	0.25	-	yes	excluded; 1 protein clash	Open pose
6	53.27404292411045	-0.337816	-18.0533	7	9	9	0.50	0.40	0.40	0.25	-	yes	excluded; 1 protein clash	Open pose
14	53.33090542779071	-0.27535	-16.0102	1	11	11	0.61	0.20	0.20	0.25	-	yes	excluded; 1 protein clash	Open pose
4	53.44945649947329	-0.419072	-20.7852	7	13	8	0.44	0.40	0.60	0.50	-	yes	excluded; 1 protein clash	Open pose
20	53.50799880909368	-0.428482	-21.4948	8	13	8	0.44	0.40	0.60	0.50	-	yes	excluded; 1 protein clash	Open pose
10	53.5911457546472	-0.341059	-18.8536	6	12	11	0.61	0.60	0.60	0.75	-	yes	excluded; 1 protein clash	Open pose
28	53.74382992504116	-0.381664	-18.0404	6	10	8	0.44	0.20	0.40	0.25	-	yes	excluded; 1 protein clash	Open pose
24	54.029820887863494	-0.424726	-20.4665	8	13	8	0.44	0.40	0.60	0.50	-	yes	excluded; 1 protein clash	Open pose
3	54.051470560392886	-0.399653	-23.2084	8	13	8	0.44	0.40	0.60	0.50	-	yes	excluded; 1 protein clash	Open pose
15	54.21855121955055	-0.379793	-20.633	6	13	8	0.44	0.40	0.60	0.50	-	yes	excluded; 1 protein clash	Open pose
12	54.28311698818564	-0.403743	-19.2784	7	13	8	0.44	0.40	0.60	0.50	-	yes	excluded; 1 protein clash	Open pose
25	54.387171353682966	-0.378648	-17.8895	8	12	8	0.44	0.20	0.40	0.25	-	yes	excluded; 1 protein clash	Open pose
5	54.392489456451855	-0.349484	-17.6205	7	13	8	0.44	0.20	0.40	0.25	-	yes	excluded; 1 protein clash	Open pose
34	54.6013577244251	-0.373053	-19.4211	6	15	10	0.56	0.40	0.40	0.25	-	yes	excluded; 2 protein clashes	Open pose
31	55.14531579783264	-0.379402	-17.9477	8	13	8	0.44	0.40	0.60	0.50	-	yes	excluded; 1 protein clash	Open pose
7	56.19654374787133	-0.423226	-20.9592	8	13	8	0.44	0.40	0.60	0.50	-	yes	excluded; 2 protein clashes	Open pose
19	56.2400122463701	-0.411787	-22.4999	9	13	8	0.44	0.40	0.60	0.50	-	yes	excluded; 2 protein clashes	Open pose
26	56.39363091344906	-0.371196	-19.4432	7	12	10	0.56	0.40	0.60	0.50	-	yes	excluded; 3 protein clashes	Open pose
23	56.51123811033153	-0.44263	-21.1051	8	13	8	0.44	0.40	0.60	0.50	-	yes	excluded; 2 protein clashes	Open pose
16	57.764997621827504	-0.44749	-21.493	7	13	8	0.44	0.40	0.60	0.50	-	yes	excluded; 3 protein clashes	Open pose
30	57.77276285838034	-0.353644	-11.3588	8	18	12	0.67	0.40	0.40	0.50	-	yes	excluded; geometry warning; 2 clashes; 3 protein clashes	Open pose
11	57.960456723371784	-0.450921	-22.1165	8	13	8	0.44	0.40	0.60	0.50	-	yes	excluded; 3 protein clashes	Open pose
27	59.10390184669669	-0.309004	-10.5091	5	18	12	0.67	0.40	0.40	0.50	-	yes	excluded; geometry warning; 1 clash; 4 protein clashes	Open pose
29	59.796907426248765	-0.411632	-15.0142	7	19	13	0.72	0.40	0.40	0.50	-	yes	excluded; geometry warning; 2 clashes; 4 protein clashes	Open pose

T16 — T16 32 poses · report dockmulti_91311c650f2e_T16

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
21	3.989433557803564	-0.432254	-23.9165	4	14	10	0.83	-	-	-	-	no	7 protein contact clashes; high strain Δ 46.9	Open pose
19	4.211626923316762	-0.430251	-23.5091	4	15	10	0.83	-	-	-	-	no	8 protein contact clashes; high strain Δ 46.2	Open pose
17	4.702775140373293	-0.447043	-23.95	4	15	10	0.83	-	-	-	-	no	8 protein contact clashes; high strain Δ 52.2	Open pose
15	52.31803743004838	-0.426152	-23.8547	4	15	10	0.83	-	-	-	-	no	8 protein contact clashes	Open pose
22	53.12855806901673	-0.436052	-24.3921	4	16	11	0.92	-	-	-	-	no	11 protein contact clashes	Open pose
34	53.20420510667735	-0.422433	-22.6592	6	14	10	0.83	-	-	-	-	no	11 protein contact clashes	Open pose
20	53.413419305419296	-0.441626	-24.3195	4	16	11	0.92	-	-	-	-	no	12 protein contact clashes	Open pose
37	53.03576306590324	-0.440926	-23.8727	5	13	8	0.67	-	-	-	-	yes	excluded; 1 protein clash	Open pose
18	53.3245009488889	-0.443277	-24.4346	4	15	10	0.83	-	-	-	-	yes	excluded; 1 protein clash	Open pose
16	53.63197438669624	-0.445704	-24.6375	3	16	10	0.83	-	-	-	-	yes	excluded; 1 protein clash	Open pose
27	53.64836394309102	-0.462018	-25.4984	4	16	10	0.83	-	-	-	-	yes	excluded; 1 protein clash	Open pose
9	53.731977387090424	-0.418727	-24.2416	3	16	10	0.83	-	-	-	-	yes	excluded; 1 protein clash	Open pose
14	53.9381737374669	-0.42432	-23.1926	3	14	11	0.92	-	-	-	-	yes	excluded; 1 protein clash	Open pose
12	53.942239255523816	-0.433592	-23.7314	6	13	10	0.83	-	-	-	-	yes	excluded; 1 protein clash	Open pose
28	54.02639387330908	-0.456667	-25.0877	3	18	11	0.92	-	-	-	-	yes	excluded; 1 protein clash	Open pose
7	54.284857060296815	-0.430365	-25.152	3	16	10	0.83	-	-	-	-	yes	excluded; 1 protein clash	Open pose
32	54.452366336685515	-0.422684	-23.1879	6	15	10	0.83	-	-	-	-	yes	excluded; 1 protein clash	Open pose
25	54.538161832620816	-0.476079	-26.7531	4	17	10	0.83	-	-	-	-	yes	excluded; 1 protein clash	Open pose
13	54.62427559548974	-0.410009	-22.6528	2	15	8	0.67	-	-	-	-	yes	excluded; 1 protein clash	Open pose
31	54.62812319527262	-0.421525	-23.0584	5	15	10	0.83	-	-	-	-	yes	excluded; 2 protein clashes	Open pose
33	54.63511842457165	-0.414099	-22.9081	5	15	10	0.83	-	-	-	-	yes	excluded; 2 protein clashes	Open pose
11	54.70133662287925	-0.420212	-23.9012	3	15	11	0.92	-	-	-	-	yes	excluded; 2 protein clashes	Open pose
8	54.80821287403022	-0.428077	-24.223	4	17	11	0.92	-	-	-	-	yes	excluded; 2 protein clashes	Open pose
30	54.90998521626518	-0.445976	-24.0123	4	16	11	0.92	-	-	-	-	yes	excluded; 2 protein clashes	Open pose
35	54.94635485288068	-0.451095	-25.4617	6	12	8	0.67	-	-	-	-	yes	excluded; 2 protein clashes	Open pose
29	55.02975738277513	-0.455547	-25.0868	4	14	10	0.83	-	-	-	-	yes	excluded; 2 protein clashes	Open pose
38	55.73113765756743	-0.439944	-24.2262	6	14	10	0.83	-	-	-	-	yes	excluded; 2 protein clashes	Open pose
36	55.90562324135321	-0.425441	-23.0278	7	14	10	0.83	-	-	-	-	yes	excluded; 2 protein clashes	Open pose
23	55.92465867107728	-0.475047	-26.7836	4	18	11	0.92	-	-	-	-	yes	excluded; 2 protein clashes	Open pose
10	56.00114889229185	-0.424925	-23.7732	4	15	11	0.92	-	-	-	-	yes	excluded; 3 protein clashes	Open pose
26	56.227045170133735	-0.462182	-25.1996	3	17	11	0.92	-	-	-	-	yes	excluded; 3 protein clashes	Open pose
24	56.472590931078656	-0.440767	-24.451	2	17	11	0.92	-	-	-	-	yes	excluded; 3 protein clashes	Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.

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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex

This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.

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⚗ AI Structural Analysis

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Edit compound

OHD_Leishmania_61

Recognized patterns

Bio motif

Functional group

Properties

Samples

Containers

Docking across targets

Heterocycles & Functional Groups

Heterocycles

Functional Groups

Similar compounds (PharmaFP-250 Tanimoto)

Drug Similarity

Structural Profile Fingerprint

ADMET Profile

3D Conformer

⚗ AI Structural Analysis