Compound detail

SMILES: O[C@H]1[C@H]2c3cc4c(cc3C[N@H+]3CCC(=C[C@H]1O)[C@@H]23)OCO4

Formula: C16H18NO4+ | MW: 288.32300000000004

LogP: -0.6684999999999994 | TPSA: 63.360000000000014

HBA/HBD: 4/3 | RotB: -

InChIKey: XGVJWXAYKUHDOO-IPOQPSJVSA-O

Recognized patterns

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

Highlighted: 1 pattern Benzodioxole Clear highlight

Bio motif

Catechol H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic Polyol

Functional group

Alcohol ×2 Aryl ether ×2 Ether ×2 Alkene Acetal

Ring system

Benzene Pyrrolidine Benzodioxole

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Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.206630	-
DOCK_BASE_INTER_RANK	-0.793874	-
DOCK_BASE_INTER_RANK	-0.885439	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	10.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T13	-
DOCK_EXPERIMENT	T21	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	11	-
DOCK_EXPERIMENT_ID	19	-
DOCK_FINAL_RANK	1.756014	-
DOCK_FINAL_RANK	2.305967	-
DOCK_FINAL_RANK	2.719865	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ARG137	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG141	1	-
DOCK_IFP::A:ARG277	1	-
DOCK_IFP::A:ASN103	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP332	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:GLY199	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY237	1	-
DOCK_IFP::A:HIS102	1	-
DOCK_IFP::A:HIS138	1	-
DOCK_IFP::A:HIS197	1	-
DOCK_IFP::A:HIS333	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LYS69	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:SER200	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR331	1	-
DOCK_IFP::A:TYR389	1	-
DOCK_IFP::B:ARG113	1	-
DOCK_IFP::B:CYS69	1	-
DOCK_IFP::B:GLY70	1	-
DOCK_IFP::B:GLY72	1	-
DOCK_IFP::B:GLY74	1	-
DOCK_IFP::B:HIS11	1	-
DOCK_IFP::B:PRO12	1	-
DOCK_IFP::B:SER71	1	-
DOCK_IFP::B:TYR46	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.630963	-
DOCK_MAX_CLASH_OVERLAP	0.630891	-
DOCK_MAX_CLASH_OVERLAP	0.631034	-
DOCK_POSE_COUNT	48	-
DOCK_POSE_COUNT	32	-
DOCK_POSE_COUNT	32	-
DOCK_PRE_RANK	1.658877	-
DOCK_PRE_RANK	2.157336	-
DOCK_PRE_RANK	2.258426	-
DOCK_PRIMARY_POSE_ID	10454	-
DOCK_PRIMARY_POSE_ID	25471	-
DOCK_PRIMARY_POSE_ID	49880	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T07	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T13	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T21	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:TYR174	-
DOCK_RESIDUE_CONTACTS	A:ARG277;A:ASP332;A:GLY199;A:GLY237;A:HIS197;A:HIS333;A:LYS69;A:SER200;A:TYR331;A:TYR389	-
DOCK_RESIDUE_CONTACTS	A:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:ARG113;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:PRO12;B:SER71;B:TYR46	-
DOCK_SCAFFOLD	C1=C2CC[NH+]3Cc4cc5c(cc4C(CC1)C23)OCO5	-
DOCK_SCAFFOLD	C1=C2CC[NH+]3Cc4cc5c(cc4C(CC1)C23)OCO5	-
DOCK_SCAFFOLD	C1=C2CC[NH+]3Cc4cc5c(cc4C(CC1)C23)OCO5	-
DOCK_SCORE	-25.547500	-
DOCK_SCORE	-17.001800	-
DOCK_SCORE	-18.453400	-
DOCK_SCORE_INTER	-25.339300	-
DOCK_SCORE_INTER	-16.671300	-
DOCK_SCORE_INTER	-18.594200	-
DOCK_SCORE_INTER_KCAL	-6.052190	-
DOCK_SCORE_INTER_KCAL	-3.981873	-
DOCK_SCORE_INTER_KCAL	-4.441150	-
DOCK_SCORE_INTER_NORM	-1.206630	-
DOCK_SCORE_INTER_NORM	-0.793874	-
DOCK_SCORE_INTER_NORM	-0.885439	-
DOCK_SCORE_INTRA	-0.208156	-
DOCK_SCORE_INTRA	-0.330471	-
DOCK_SCORE_INTRA	0.140825	-
DOCK_SCORE_INTRA_KCAL	-0.049717	-
DOCK_SCORE_INTRA_KCAL	-0.078932	-
DOCK_SCORE_INTRA_KCAL	0.033635	-
DOCK_SCORE_INTRA_NORM	-0.009912	-
DOCK_SCORE_INTRA_NORM	-0.015737	-
DOCK_SCORE_INTRA_NORM	0.006706	-
DOCK_SCORE_KCAL	-6.101918	-
DOCK_SCORE_KCAL	-4.060812	-
DOCK_SCORE_KCAL	-4.407521	-
DOCK_SCORE_NORM	-1.216550	-
DOCK_SCORE_NORM	-0.809610	-
DOCK_SCORE_NORM	-0.878733	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	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	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	results_T07_top1000.sdf	-
DOCK_SOURCE_FILE	results_T13_top1000.sdf	-
DOCK_SOURCE_FILE	results_T21_top1000.sdf	-
DOCK_SOURCE_FORMULA	C16H18NO4+	-
DOCK_SOURCE_FORMULA	C16H18NO4+	-
DOCK_SOURCE_FORMULA	C16H18NO4+	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HEAVY_ATOMS	21.000000	-
DOCK_SOURCE_HEAVY_ATOMS	21.000000	-
DOCK_SOURCE_HEAVY_ATOMS	21.000000	-
DOCK_SOURCE_LOGP	-0.668500	-
DOCK_SOURCE_LOGP	-0.668500	-
DOCK_SOURCE_LOGP	-0.668500	-
DOCK_SOURCE_MW	288.323000	-
DOCK_SOURCE_MW	288.323000	-
DOCK_SOURCE_MW	288.323000	-
DOCK_SOURCE_NAME	OHD_Leishmania_93	-
DOCK_SOURCE_NAME	OHD_Leishmania_93	-
DOCK_SOURCE_NAME	OHD_Leishmania_93	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_TPSA	63.360000	-
DOCK_SOURCE_TPSA	63.360000	-
DOCK_SOURCE_TPSA	63.360000	-
DOCK_STRAIN_DELTA	13.618960	-
DOCK_STRAIN_DELTA	14.477183	-
DOCK_STRAIN_DELTA	19.690650	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T07	-
DOCK_TARGET	T13	-
DOCK_TARGET	T21	-
EXACT_MASS	288.12303447608997	Da
FORMULA	C16H18NO4+	-
HBA	4	-
HBD	3	-
LOGP	-0.6684999999999994	-
MOL_WEIGHT	288.32300000000004	g/mol
QED_SCORE	0.5542688566958595	-
ROTATABLE_BONDS	0	-
TPSA	63.360000000000014	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
T07	T07	dockmulti_91311c650f2e_T07	48 native pose available	1.7560141062214014	-25.5475	13	0.68	-	Best pose
T13	T13	dockmulti_91311c650f2e_T13	32 native pose available	2.3059671867532634	-17.0018	8	0.42	-	Best pose
T21	T21	dockmulti_91311c650f2e_T21	32 native pose available	2.719865414046415	-18.4534	12	0.86	-	Best pose

T07 — T07 48 poses · report dockmulti_91311c650f2e_T07

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
16	1.7560141062214014	-1.20663	-25.5475	1	13	13	0.68	0.00	0.00	0.00	-	no	geometry warning; 7 clashes; 3 protein contact clashes; moderate strain Δ 13.6	Open pose
10	1.888172377929454	-1.02472	-22.0146	1	12	12	0.63	0.00	0.00	0.00	-	no	geometry warning; 7 clashes; 2 protein contact clashes; moderate strain Δ 18.4	Open pose
26	2.0971161853979896	-0.987236	-20.8219	1	13	12	0.63	0.00	0.00	0.00	-	no	geometry warning; 7 clashes; 3 protein contact clashes; moderate strain Δ 19.2	Open pose
51	2.720342691899464	-0.998332	-21.0876	0	11	11	0.58	0.00	0.00	0.00	-	no	geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 14.2	Open pose
44	2.776218763839954	-1.13179	-23.7886	3	13	12	0.63	0.17	0.20	0.20	-	no	geometry warning; 8 clashes; 6 protein contact clashes; moderate strain Δ 13.5	Open pose
39	3.0358277480960867	-1.15845	-24.4342	1	10	10	0.53	0.00	0.00	0.00	-	no	geometry warning; 8 clashes; 7 protein contact clashes; moderate strain Δ 14.2	Open pose
20	52.26417434047719	-1.19576	-25.2364	4	13	12	0.63	0.17	0.40	0.40	-	no	geometry warning; 8 clashes; 5 protein contact clashes	Open pose
19	52.58415827640906	-1.12439	-23.7074	0	14	13	0.68	0.00	0.00	0.00	-	no	geometry warning; 7 clashes; 7 protein contact clashes	Open pose
33	52.64861941163747	-1.13461	-23.958	2	11	11	0.58	0.00	0.20	0.20	-	no	geometry warning; 8 clashes; 6 protein contact clashes	Open pose
22	52.76032570906284	-1.21454	-25.2705	6	13	12	0.63	0.17	0.40	0.40	-	no	geometry warning; 7 clashes; 8 protein contact clashes	Open pose
35	52.805144278223956	-1.2672	-26.8236	1	14	13	0.68	0.00	0.00	0.00	-	no	geometry warning; 7 clashes; 8 protein contact clashes	Open pose
27	52.83680157601255	-1.27807	-27.3117	1	13	13	0.68	0.00	0.00	0.00	-	no	geometry warning; 7 clashes; 8 protein contact clashes	Open pose
12	53.13206041892625	-1.02499	-21.6205	5	13	12	0.63	0.00	0.20	0.20	-	no	geometry warning; 7 clashes; 8 protein contact clashes	Open pose
45	53.462242195449626	-1.17254	-22.9983	7	12	11	0.58	0.17	0.40	0.40	-	no	geometry warning; 8 clashes; 9 protein contact clashes	Open pose
18	53.6469381599786	-1.03807	-22.2103	6	13	13	0.68	0.00	0.20	0.40	-	no	geometry warning; 7 clashes; 10 protein contact clashes	Open pose
40	53.706935309317146	-1.00825	-21.3763	5	13	12	0.63	0.00	0.20	0.20	-	no	geometry warning; 8 clashes; 9 protein contact clashes	Open pose
21	53.75030056218244	-1.10562	-22.8594	7	12	11	0.58	0.17	0.40	0.40	-	no	geometry warning; 8 clashes; 10 protein contact clashes	Open pose
34	53.76049903062781	-0.968239	-20.3316	5	14	14	0.74	0.00	0.20	0.40	-	no	geometry warning; 7 clashes; 10 protein contact clashes	Open pose
24	53.94138138425924	-1.00732	-20.9877	2	15	13	0.68	0.17	0.20	0.20	-	no	geometry warning; 8 clashes; 10 protein contact clashes	Open pose
38	53.28621482057616	-1.28509	-26.5306	6	10	10	0.53	0.50	0.40	0.40	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash	Open pose
37	53.41914277155535	-1.5352	-32.2935	6	12	11	0.58	0.50	0.40	0.40	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash	Open pose
8	53.64400949393495	-1.26802	-26.1285	6	13	13	0.68	0.50	0.40	0.40	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash	Open pose
6	53.69425420051818	-1.52723	-32.1329	7	12	11	0.58	0.50	0.40	0.40	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash	Open pose
29	53.91210198945252	-0.984496	-20.8161	3	14	13	0.68	0.00	0.20	0.40	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash	Open pose
28	53.998680886361726	-1.37702	-29.5134	5	11	10	0.53	0.33	0.40	0.40	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash	Open pose
36	54.36174901373821	-1.34554	-27.5203	7	12	11	0.58	0.33	0.40	0.40	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash	Open pose
9	54.53920127476467	-1.1452	-24.235	2	10	10	0.53	0.00	0.20	0.20	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash	Open pose
48	54.56665987471909	-1.41094	-30.0909	5	11	10	0.53	0.33	0.40	0.40	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash	Open pose
52	54.91200480920365	-1.39577	-29.3336	7	11	10	0.53	0.33	0.40	0.40	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash	Open pose
42	54.95176444371878	-1.18138	-24.6405	1	14	14	0.74	0.00	0.00	0.00	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes	Open pose
15	55.028144702503816	-0.894835	-18.2001	1	13	12	0.63	0.00	0.00	0.00	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash	Open pose
5	55.385222193391996	-1.33666	-27.756	7	12	11	0.58	0.50	0.40	0.40	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes	Open pose
25	55.46201919274124	-1.14812	-24.2354	4	13	13	0.68	0.00	0.20	0.40	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash	Open pose
30	55.467221947777986	-1.09381	-22.6652	4	13	12	0.63	0.00	0.20	0.20	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash	Open pose
47	55.57946463664375	-1.01958	-21.2147	2	13	13	0.68	0.00	0.00	0.20	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash	Open pose
46	55.69221114155544	-1.0317	-21.7306	6	12	11	0.58	0.50	0.40	0.40	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash	Open pose
13	55.98892683665186	-1.25038	-26.6135	9	13	12	0.63	0.33	0.40	0.40	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes	Open pose
50	56.04549935196316	-1.31584	-27.4031	6	17	14	0.74	0.33	0.60	0.60	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes	Open pose
23	56.15757848681047	-1.19707	-25.4276	5	13	11	0.58	0.17	0.40	0.40	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes	Open pose
14	56.40397003375172	-1.38796	-28.4136	9	13	12	0.63	0.33	0.40	0.40	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes	Open pose
41	56.41735339438745	-1.41437	-28.8529	9	12	11	0.58	0.33	0.40	0.40	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes	Open pose
11	56.487487393655	-1.27641	-27.0019	3	14	14	0.74	0.00	0.20	0.20	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes	Open pose
32	56.577108395603126	-1.32999	-28.2955	7	17	14	0.74	0.33	0.60	0.60	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes	Open pose
7	57.18365220240859	-0.767566	-15.6338	2	14	12	0.63	0.17	0.20	0.20	-	yes	excluded; geometry warning; 7 clashes; 3 protein clashes	Open pose
31	57.46251885364829	-1.21302	-25.9728	10	14	12	0.63	0.33	0.40	0.40	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes	Open pose
43	57.87133951436225	-0.948598	-19.8894	0	12	12	0.63	0.00	0.00	0.00	-	yes	excluded; geometry warning; 8 clashes; 3 protein clashes	Open pose
49	58.075512616438495	-1.02246	-21.1921	4	14	13	0.68	0.00	0.20	0.20	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes	Open pose
17	58.24690058891521	-0.908155	-18.7471	1	12	12	0.63	0.00	0.00	0.00	-	yes	excluded; geometry warning; 8 clashes; 3 protein clashes	Open pose

T13 — T13 32 poses · report dockmulti_91311c650f2e_T13

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
22	2.3059671867532634	-0.793874	-17.0018	4	10	8	0.42	0.11	0.29	0.29	-	no	geometry warning; 7 clashes; 4 protein contact clashes; moderate strain Δ 14.5	Open pose
39	3.2466134400556075	-0.874566	-18.4155	6	15	13	0.68	0.22	0.29	0.29	-	no	geometry warning; 8 clashes; 7 protein contact clashes; moderate strain Δ 14.6	Open pose
36	4.215436318075171	-1.08393	-22.8918	12	15	14	0.74	0.44	0.57	0.57	-	no	geometry warning; 7 clashes; 11 protein contact clashes; moderate strain Δ 16.5	Open pose
31	53.73114069396836	-0.74637	-16.2757	4	10	7	0.37	0.11	0.29	0.29	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash	Open pose
20	55.00709281260365	-1.26243	-26.2758	13	15	15	0.79	0.44	0.57	0.57	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash	Open pose
11	55.1517158582631	-1.09833	-23.012	9	16	15	0.79	0.56	0.57	0.57	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash	Open pose
37	55.19935192456473	-0.949471	-20.419	5	16	14	0.74	0.33	0.43	0.43	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash	Open pose
29	55.2006519318776	-0.935121	-20.1249	4	16	14	0.74	0.33	0.43	0.43	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash	Open pose
42	55.235468046944995	-1.05979	-19.4561	7	16	14	0.74	0.44	0.29	0.57	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes	Open pose
35	55.617760955107556	-0.990163	-20.546	6	14	12	0.63	0.11	0.29	0.43	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes	Open pose
41	55.80107234560119	-1.09861	-23.378	5	14	13	0.68	0.44	0.43	0.57	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash	Open pose
16	56.183903444781606	-1.02049	-21.7965	12	17	16	0.84	0.67	0.57	0.57	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes	Open pose
17	56.240180015864325	-1.01651	-21.52	7	17	16	0.84	0.56	0.57	0.57	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes	Open pose
25	56.25300248382341	-1.00391	-21.1675	7	17	16	0.84	0.56	0.57	0.57	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes	Open pose
33	56.25857546118402	-1.0745	-23.2704	6	17	16	0.84	0.44	0.57	0.57	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes	Open pose
15	56.36722555700875	-1.08569	-23.3267	6	15	15	0.79	0.44	0.57	0.71	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes	Open pose
23	56.40698898604623	-1.07561	-23.0374	7	15	15	0.79	0.56	0.57	0.71	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes	Open pose
30	56.598044270859596	-0.811125	-17.2005	5	12	10	0.53	0.33	0.29	0.43	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes	Open pose
19	56.60635018785296	-1.12653	-21.1297	6	13	13	0.68	0.44	0.29	0.57	-	yes	excluded; geometry warning; 8 clashes; 3 protein clashes	Open pose
21	56.66724244667868	-0.838974	-17.4467	6	12	10	0.53	0.33	0.29	0.43	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes	Open pose
28	56.784849550759446	-1.00856	-20.9607	9	16	15	0.79	0.44	0.43	0.43	-	yes	excluded; geometry warning; 7 clashes; 3 protein clashes	Open pose
14	56.7998328973748	-0.834001	-17.814	5	14	11	0.58	0.22	0.29	0.29	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes	Open pose
12	56.99671884141425	-1.07444	-22.1978	9	16	16	0.84	0.56	0.57	0.57	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes	Open pose
34	57.23510661455563	-1.04449	-21.8342	7	17	16	0.84	0.33	0.43	0.43	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes	Open pose
38	57.32801367218756	-0.962826	-20.3055	7	15	12	0.63	0.44	0.43	0.57	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash	Open pose
32	58.61523045284797	-0.829511	-17.8164	6	13	13	0.68	0.56	0.57	0.71	-	yes	excluded; geometry warning; 7 clashes; 3 protein clashes	Open pose
40	58.61559147573556	-0.828558	-17.6854	6	13	13	0.68	0.56	0.57	0.71	-	yes	excluded; geometry warning; 7 clashes; 3 protein clashes	Open pose
24	58.78507323108733	-0.94474	-20.3446	11	17	16	0.84	0.56	0.57	0.57	-	yes	excluded; geometry warning; 7 clashes; 3 protein clashes	Open pose
27	59.04685444691613	-0.990546	-21.0607	4	14	14	0.74	0.33	0.43	0.57	-	yes	excluded; geometry warning; 8 clashes; 3 protein clashes	Open pose
13	59.6351791078979	-0.815067	-16.8026	5	15	13	0.68	0.33	0.43	0.43	-	yes	excluded; geometry warning; 7 clashes; 3 protein clashes	Open pose
18	63.3464280799657	-1.09942	-22.5372	5	16	15	0.79	0.33	0.43	0.43	-	yes	excluded; geometry warning; 7 clashes; 5 protein clashes	Open pose
26	63.39848281625264	-0.94836	-19.8108	7	16	16	0.84	0.33	0.43	0.43	-	yes	excluded; geometry warning; 8 clashes; 5 protein clashes	Open pose

T21 — T21 32 poses · report dockmulti_91311c650f2e_T21

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
24	2.719865414046415	-0.885439	-18.4534	7	14	12	0.86	0.50	0.44	0.50	-	no	geometry warning; 7 clashes; 4 protein contact clashes; moderate strain Δ 19.7	Open pose
23	2.7925734656953995	-0.850217	-18.2791	7	14	11	0.79	0.42	0.44	0.50	-	no	geometry warning; 7 clashes; 3 protein contact clashes; high strain Δ 25.7	Open pose
20	2.824599960540031	-0.934707	-19.7402	6	16	12	0.86	0.33	0.33	0.38	-	no	geometry warning; 7 clashes; 4 protein contact clashes; high strain Δ 23.7	Open pose
16	52.69845691933538	-0.889031	-18.9359	8	14	12	0.86	0.42	0.44	0.50	-	no	geometry warning; 7 clashes; 6 protein contact clashes	Open pose
19	52.72717374331903	-0.841579	-17.6051	6	16	12	0.86	0.25	0.22	0.25	-	no	geometry warning; 7 clashes; 6 protein contact clashes	Open pose
44	52.77588432662359	-0.896991	-19.1527	5	16	12	0.86	0.25	0.33	0.38	-	no	geometry warning; 8 clashes; 6 protein contact clashes	Open pose
28	52.87468656523788	-0.899015	-18.7025	7	16	12	0.86	0.33	0.33	0.38	-	no	geometry warning; 8 clashes; 6 protein contact clashes	Open pose
33	53.27094344215489	-0.768857	-16.7147	6	10	9	0.64	0.42	0.33	0.38	-	no	geometry warning; 8 clashes; 7 protein contact clashes	Open pose
27	53.37976920300719	-0.852124	-17.8965	4	17	12	0.86	0.17	0.22	0.25	-	no	geometry warning; 7 clashes; 8 protein contact clashes	Open pose
21	53.48614102642408	-0.952122	-20.1812	4	15	12	0.86	0.25	0.33	0.38	-	no	geometry warning; 8 clashes; 8 protein contact clashes	Open pose
43	53.549751793027625	-0.979847	-20.9789	5	15	12	0.86	0.33	0.44	0.50	-	no	geometry warning; 7 clashes; 9 protein contact clashes	Open pose
25	53.59769501294243	-0.926057	-19.7788	8	13	11	0.79	0.42	0.33	0.38	-	no	geometry warning; 8 clashes; 9 protein contact clashes	Open pose
15	53.37899721963296	-0.924536	-19.6857	9	14	12	0.86	0.42	0.44	0.50	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash	Open pose
39	53.54989418798989	-0.890216	-19.0501	7	15	11	0.79	0.42	0.44	0.50	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash	Open pose
22	53.650480652086905	-0.912603	-19.8481	6	15	12	0.86	0.42	0.44	0.50	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash	Open pose
38	53.66326954672378	-0.904199	-19.1306	6	15	12	0.86	0.42	0.44	0.50	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash	Open pose
14	53.784145888715294	-0.923804	-19.8637	8	16	13	0.93	0.42	0.44	0.50	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash	Open pose
36	53.79571093022694	-0.971543	-20.8064	6	16	12	0.86	0.33	0.33	0.38	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash	Open pose
30	54.03758036711071	-0.927113	-19.6165	7	16	13	0.93	0.33	0.33	0.38	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash	Open pose
17	54.145119277616416	-0.844835	-18.2477	5	11	9	0.64	0.17	0.22	0.38	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash	Open pose
42	54.410595272526315	-0.833651	-17.7547	5	15	12	0.86	0.33	0.33	0.38	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash	Open pose
26	54.58354594644788	-0.917636	-19.7573	9	11	10	0.71	0.42	0.33	0.38	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash	Open pose
18	54.588578873450686	-0.826281	-17.5692	6	10	9	0.64	0.42	0.44	0.50	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash	Open pose
29	54.60442916440621	-1.10663	-23.17	7	17	13	0.93	0.42	0.56	0.62	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash	Open pose
37	54.69564411766596	-1.0421	-21.953	6	15	12	0.86	0.42	0.56	0.62	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash	Open pose
35	55.15056366108062	-0.944746	-20.0766	6	12	9	0.64	0.00	0.00	0.00	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash	Open pose
34	55.2866860802012	-0.878742	-18.8771	7	15	12	0.86	0.33	0.33	0.38	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes	Open pose
13	55.32220505572965	-0.988989	-20.9711	8	15	11	0.79	0.50	0.56	0.62	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash	Open pose
32	55.846774171323666	-1.12188	-23.738	8	14	13	0.93	0.50	0.56	0.62	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes	Open pose
40	55.963552519495025	-0.969057	-20.7058	7	14	13	0.93	0.42	0.44	0.50	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes	Open pose
31	57.251613643566316	-0.937705	-19.9232	5	12	12	0.86	0.17	0.22	0.25	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes	Open pose
41	58.88667461864863	-0.895601	-18.7272	10	14	12	0.86	0.58	0.56	0.62	-	yes	excluded; geometry warning; 8 clashes; 3 protein clashes	Open pose

Heterocycles & Functional Groups

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OHD_Leishmania_93

Recognized patterns

Bio motif

Functional group

Ring system

Properties

Samples

Containers

Docking across targets

Heterocycles & Functional Groups

Heterocycles

Functional Groups

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