Compound detail

SMILES: c1ccc2c(NCCc3c[nH]c[nH+]3)nncc2c1

Formula: C13H14N5+ | MW: 240.29

LogP: 1.4265999999999992 | TPSA: 67.74000000000001

HBA/HBD: 3/2 | RotB: 4

InChIKey: ZKGLBBOGVFYGKP-UHFFFAOYSA-O

Recognized patterns

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

Highlighted: 1 pattern Gatekeeper aromatic Clear highlight

Bio motif

H-bond acceptor N ×4 H-bond donor ×3 Gatekeeper aromatic Ionizable base

Functional group

Secondary amine

Ring system

Benzene Imidazole Pyridazine Cinnoline

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.783050	-
DOCK_BASE_INTER_RANK	-1.535740	-
DOCK_BASE_INTER_RANK	-1.259720	-
DOCK_BASE_INTER_RANK	-1.343170	-
DOCK_BASE_INTER_RANK	-1.254830	-
DOCK_BASE_INTER_RANK	-1.790850	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
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	6.000000	-
DOCK_CLASH_COUNT	6.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	6.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	9.000000	-
DOCK_EXPERIMENT	T06	-
DOCK_EXPERIMENT	T03	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T04	-
DOCK_EXPERIMENT	T06	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT_ID	4	-
DOCK_EXPERIMENT_ID	6	-
DOCK_EXPERIMENT_ID	3	-
DOCK_EXPERIMENT_ID	7	-
DOCK_EXPERIMENT_ID	6	-
DOCK_EXPERIMENT_ID	7	-
DOCK_FINAL_RANK	-0.667909	-
DOCK_FINAL_RANK	1.591177	-
DOCK_FINAL_RANK	-0.020206	-
DOCK_FINAL_RANK	2.615368	-
DOCK_FINAL_RANK	-0.631519	-
DOCK_FINAL_RANK	1.445649	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
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_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_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA34	1	-
DOCK_IFP::A:ALA34	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG97	1	-
DOCK_IFP::A:ASN175	1	-
DOCK_IFP::A:ASN175	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP54	1	-
DOCK_IFP::A:ASP54	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:GLN166	1	-
DOCK_IFP::A:GLY161	1	-
DOCK_IFP::A:GLY161	1	-
DOCK_IFP::A:GLY225	1	-
DOCK_IFP::A:HIS241	1	-
DOCK_IFP::A:ILE160	1	-
DOCK_IFP::A:ILE160	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU90	1	-
DOCK_IFP::A:LEU90	1	-
DOCK_IFP::A:LEU94	1	-
DOCK_IFP::A:LEU97	1	-
DOCK_IFP::A:LEU97	1	-
DOCK_IFP::A:LYS57	1	-
DOCK_IFP::A:LYS90	1	-
DOCK_IFP::A:LYS95	1	-
DOCK_IFP::A:MET163	1	-
DOCK_IFP::A:MET163	1	-
DOCK_IFP::A:MET233	1	-
DOCK_IFP::A:MET53	1	-
DOCK_IFP::A:MET55	1	-
DOCK_IFP::A:MET55	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE233	1	-
DOCK_IFP::A:PHE233	1	-
DOCK_IFP::A:PHE56	1	-
DOCK_IFP::A:PHE58	1	-
DOCK_IFP::A:PHE58	1	-
DOCK_IFP::A:PHE91	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO167	1	-
DOCK_IFP::A:PRO167	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO93	1	-
DOCK_IFP::A:THR184	1	-
DOCK_IFP::A:THR184	1	-
DOCK_IFP::A:THR86	1	-
DOCK_IFP::A:THR86	1	-
DOCK_IFP::A:TYR166	1	-
DOCK_IFP::A:TYR166	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR57	1	-
DOCK_IFP::A:TYR57	1	-
DOCK_IFP::A:VAL32	1	-
DOCK_IFP::A:VAL32	1	-
DOCK_IFP::A:VAL33	1	-
DOCK_IFP::A:VAL33	1	-
DOCK_IFP::D:ARG287	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.651941	-
DOCK_MAX_CLASH_OVERLAP	0.651865	-
DOCK_MAX_CLASH_OVERLAP	0.651838	-
DOCK_MAX_CLASH_OVERLAP	0.688833	-
DOCK_MAX_CLASH_OVERLAP	0.651791	-
DOCK_MAX_CLASH_OVERLAP	0.651795	-
DOCK_POSE_COUNT	2	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	2	-
DOCK_PRE_RANK	2.561631	-
DOCK_PRE_RANK	-0.057427	-
DOCK_PRE_RANK	1.415296	-
DOCK_PRE_RANK	-0.699551	-
DOCK_PRE_RANK	1.561203	-
DOCK_PRE_RANK	-0.664452	-
DOCK_PRIMARY_POSE_ID	3463	-
DOCK_PRIMARY_POSE_ID	4146	-
DOCK_PRIMARY_POSE_ID	1391	-
DOCK_PRIMARY_POSE_ID	2081	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	selection_import_t07	-
DOCK_REPORT_ID	selection_import_t06	-
DOCK_REPORT_ID	selection_import_t03	-
DOCK_REPORT_ID	selection_import_t07	-
DOCK_REPORT_ID	selection_import_t06	-
DOCK_REPORT_ID	selection_import_t04	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:ASN175;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET163;A:NAP301;A:PHE97;A:PRO167;A:PRO210;A:TYR174	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLN166;A:LEU208;A:LEU209;A:MET163;A:NAP301;A:PHE97;A:PRO167;A:PRO210;A:TYR174	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TYR194;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ALA34;A:ASP54;A:GLY161;A:ILE160;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33	-
DOCK_RESIDUE_CONTACTS	A:ARG97;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO93	-
DOCK_RESIDUE_CONTACTS	A:ALA34;A:ASP54;A:GLY161;A:ILE160;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33	-
DOCK_SCAFFOLD	c1ccc2c(NCCc3cnc[nH]3)[nH+]ncc2c1	-
DOCK_SCAFFOLD	c1ccc2c(NCCc3cnc[nH]3)[nH+]ncc2c1	-
DOCK_SCAFFOLD	c1ccc2c(NCCc3c[nH]c[nH+]3)nncc2c1	-
DOCK_SCAFFOLD	c1ccc2c(NCCc3c[nH]cn3)[nH+]ncc2c1	-
DOCK_SCAFFOLD	c1ccc2c(NCCc3c[nH]cn3)[nH+]ncc2c1	-
DOCK_SCAFFOLD	c1ccc2c(NCCc3c[nH]cn3)[nH+]ncc2c1	-
DOCK_SCORE	-21.117200	-
DOCK_SCORE	-21.055800	-
DOCK_SCORE	-30.674600	-
DOCK_SCORE	-26.144000	-
DOCK_SCORE	-21.996800	-
DOCK_SCORE	-30.867300	-
DOCK_SCORE_INTER	-27.643300	-
DOCK_SCORE_INTER	-22.587000	-
DOCK_SCORE_INTER	-22.675000	-
DOCK_SCORE_INTER	-32.094900	-
DOCK_SCORE_INTER	-24.177000	-
DOCK_SCORE_INTER	-32.235300	-
DOCK_SCORE_INTER_KCAL	-6.602492	-
DOCK_SCORE_INTER_KCAL	-7.665738	-
DOCK_SCORE_INTER_KCAL	-5.394815	-
DOCK_SCORE_INTER_KCAL	-7.699272	-
DOCK_SCORE_INTER_KCAL	-5.774580	-
DOCK_SCORE_INTER_KCAL	-5.415833	-
DOCK_SCORE_INTER_NORM	-1.259720	-
DOCK_SCORE_INTER_NORM	-1.790850	-
DOCK_SCORE_INTER_NORM	-1.343170	-
DOCK_SCORE_INTER_NORM	-1.783050	-
DOCK_SCORE_INTER_NORM	-1.254830	-
DOCK_SCORE_INTER_NORM	-1.535740	-
DOCK_SCORE_INTRA	1.227660	-
DOCK_SCORE_INTRA	1.619260	-
DOCK_SCORE_INTRA	1.469860	-
DOCK_SCORE_INTRA	1.499260	-
DOCK_SCORE_INTRA	2.180160	-
DOCK_SCORE_INTRA	1.560780	-
DOCK_SCORE_INTRA_KCAL	0.372786	-
DOCK_SCORE_INTRA_KCAL	0.351070	-
DOCK_SCORE_INTRA_KCAL	0.386754	-
DOCK_SCORE_INTRA_KCAL	0.358092	-
DOCK_SCORE_INTRA_KCAL	0.520722	-
DOCK_SCORE_INTRA_KCAL	0.293222	-
DOCK_SCORE_INTRA_NORM	0.086710	-
DOCK_SCORE_INTRA_NORM	0.089959	-
DOCK_SCORE_INTRA_NORM	0.081659	-
DOCK_SCORE_INTRA_NORM	0.083293	-
DOCK_SCORE_INTRA_NORM	0.121120	-
DOCK_SCORE_INTRA_NORM	0.068203	-
DOCK_SCORE_KCAL	-5.253848	-
DOCK_SCORE_KCAL	-6.244390	-
DOCK_SCORE_KCAL	-7.326506	-
DOCK_SCORE_KCAL	-5.043759	-
DOCK_SCORE_KCAL	-7.372531	-
DOCK_SCORE_KCAL	-5.029094	-
DOCK_SCORE_NORM	-1.714850	-
DOCK_SCORE_NORM	-1.173180	-
DOCK_SCORE_NORM	-1.169770	-
DOCK_SCORE_NORM	-1.452450	-
DOCK_SCORE_NORM	-1.222050	-
DOCK_SCORE_NORM	-1.704140	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
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_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	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_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_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_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	T03_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T04_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T06_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T06_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T07_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T07_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C13H14N5+	-
DOCK_SOURCE_FORMULA	C13H14N5+	-
DOCK_SOURCE_FORMULA	C13H14N5+	-
DOCK_SOURCE_FORMULA	C13H14N5+	-
DOCK_SOURCE_FORMULA	C13H14N5+	-
DOCK_SOURCE_FORMULA	C13H14N5+	-
DOCK_SOURCE_HBA	3.000000	-
DOCK_SOURCE_HBA	3.000000	-
DOCK_SOURCE_HBA	3.000000	-
DOCK_SOURCE_HBA	3.000000	-
DOCK_SOURCE_HBA	3.000000	-
DOCK_SOURCE_HBA	3.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HEAVY_ATOMS	18.000000	-
DOCK_SOURCE_HEAVY_ATOMS	18.000000	-
DOCK_SOURCE_HEAVY_ATOMS	18.000000	-
DOCK_SOURCE_HEAVY_ATOMS	18.000000	-
DOCK_SOURCE_HEAVY_ATOMS	18.000000	-
DOCK_SOURCE_HEAVY_ATOMS	18.000000	-
DOCK_SOURCE_LOGP	1.426600	-
DOCK_SOURCE_LOGP	1.426600	-
DOCK_SOURCE_LOGP	1.426600	-
DOCK_SOURCE_LOGP	1.426600	-
DOCK_SOURCE_LOGP	1.426600	-
DOCK_SOURCE_LOGP	1.426600	-
DOCK_SOURCE_MW	240.290000	-
DOCK_SOURCE_MW	240.290000	-
DOCK_SOURCE_MW	240.290000	-
DOCK_SOURCE_MW	240.290000	-
DOCK_SOURCE_MW	240.290000	-
DOCK_SOURCE_MW	240.290000	-
DOCK_SOURCE_NAME	OHD_Leishmania_486	-
DOCK_SOURCE_NAME	OHD_TC1_122	-
DOCK_SOURCE_NAME	OHD_TC1_122	-
DOCK_SOURCE_NAME	OHD_Leishmania_486	-
DOCK_SOURCE_NAME	OHD_TC1_122	-
DOCK_SOURCE_NAME	OHD_Leishmania_486	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_TPSA	67.740000	-
DOCK_SOURCE_TPSA	67.740000	-
DOCK_SOURCE_TPSA	67.740000	-
DOCK_SOURCE_TPSA	67.740000	-
DOCK_SOURCE_TPSA	67.740000	-
DOCK_SOURCE_TPSA	67.740000	-
DOCK_STRAIN_DELTA	36.574280	-
DOCK_STRAIN_DELTA	24.619082	-
DOCK_STRAIN_DELTA	23.782511	-
DOCK_STRAIN_DELTA	25.434930	-
DOCK_STRAIN_DELTA	23.531911	-
DOCK_STRAIN_DELTA	28.006861	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T06	-
DOCK_TARGET	T04	-
DOCK_TARGET	T07	-
DOCK_TARGET	T07	-
DOCK_TARGET	T03	-
DOCK_TARGET	T06	-
EXACT_MASS	240.12437186808998	Da
FORMULA	C13H14N5+	-
HBA	3	-
HBD	2	-
LOGP	1.4265999999999992	-
MOL_WEIGHT	240.29	g/mol
QED_SCORE	0.7245024410084988	-
ROTATABLE_BONDS	4	-
TPSA	67.74000000000001	A^2

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	selection_import_t07	2 native pose available	-0.6679087576044241	-30.8673	9	0.47	-	Best pose
T04	T04	selection_import_t04	1 native pose available	-0.02020639105148412	-21.9968	11	0.58	-	Best pose
T06	T06	selection_import_t06	2 native pose available	1.445649010736051	-21.1172	15	0.71	-	Best pose
T03	T03	selection_import_t03	1 native pose available	2.6153677676742206	-26.144	6	0.30	-	Best pose

T07 — T07 2 poses · report selection_import_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
32	-0.6679087576044241	-1.78305	-30.8673	7	13	9	0.47	0.33	0.60	0.60	-	no	geometry warning; 6 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 24.6	Open pose
83	-0.6315186198883889	-1.79085	-30.6746	7	12	9	0.47	0.33	0.60	0.60	-	no	geometry warning; 6 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 25.4	Open pose

T04 — T04 1 poses · report selection_import_t04

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
48	-0.02020639105148412	-1.34317	-21.9968	4	11	11	0.58	0.33	0.40	0.40	-	no	geometry warning; 7 clashes; 3 protein contact clashes; 3 cofactor-context clashes; moderate strain Δ 28.0	Open pose

T06 — T06 2 poses · report selection_import_t06

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
35	1.445649010736051	-1.25483	-21.1172	4	16	15	0.71	0.40	0.50	0.50	-	no	geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 23.8	Open pose
77	1.5911771072222323	-1.25972	-21.0558	4	16	15	0.71	0.40	0.50	0.50	-	no	geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 23.5	Open pose

T03 — T03 1 poses · report selection_import_t03

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
36	2.6153677676742206	-1.53574	-26.144	7	9	6	0.30	0.29	0.20	0.20	-	no	geometry warning; 6 clashes; 2 protein clashes; high strain Δ 36.6	Open pose

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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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Edit compound

OHD_Leishmania_486

Recognized patterns

Bio motif

Functional group

Ring system

Properties

Docking across targets

Similar compounds (PharmaFP-250 Tanimoto)

Drug Similarity

Structural Profile Fingerprint

ADMET Profile

3D Conformer