FAIRMol

OHD_TB2020_4

ID 736

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (32)
2D structure

SMILES: COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CC[N@H+](C[C@@H]4CCOC4)CC[C@@H]3c3nc(-c4cc5ccccc5nc4OC)c[nH]3)c2c1

Formula: C34H37F3N7O4+ | MW: 664.7090000000003

LogP: 3.9056000000000024 | TPSA: 111.83000000000001

HBA/HBD: 7/2 | RotB: 8

InChIKey: AHRHWHSXAIUJJT-RBTNQOKQSA-O

Recognized patterns

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

Bio motif

N-Methyl amide ×2 Nucleoside sugar H-bond acceptor N ×6 H-bond acceptor O ×4 H-bond donor ×2 Gatekeeper aromatic ×2 Metal chelator P-gp efflux flag

Functional group

Carbonyl Amide Tertiary amine Lactam Trifluoromethyl Fluorine ×3 Aryl ether ×2 Ether ×3

Ring system

Benzene ×2 Pyridine Quinoline Imidazole Tetrahydrofuran
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.406985-
DOCK_BASE_INTER_RANK-0.392232-
DOCK_BASE_INTER_RANK-0.230337-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK7.631929-
DOCK_FINAL_RANK6.623909-
DOCK_FINAL_RANK6.275542-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA771-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.638705-
DOCK_MAX_CLASH_OVERLAP0.639485-
DOCK_MAX_CLASH_OVERLAP0.638695-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK5.483281-
DOCK_PRE_RANK4.562064-
DOCK_PRE_RANK4.696887-
DOCK_PRIMARY_POSE_ID3551-
DOCK_PRIMARY_POSE_ID34763-
DOCK_PRIMARY_POSE_ID42262-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER86;A:THR180;A:THR54;A:THR83;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA77;A:ARG74;A:ASN208;A:GLY214;A:GLY215;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO212;A:PRO213;A:SER86;A:VAL88-
DOCK_RESIDUE_CONTACTSA:GLU18;A:ILE106;A:LEU17;A:MET113;A:SER109;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDO=C(Cn1cnc2ccccc21)N1CC[NH+](CC2CCOC2)CCC1c1nc(-c2cnc3ccccc3c2)c[nH]1-
DOCK_SCAFFOLDO=C(Cn1cnc2ccccc21)N1CC[NH+](CC2CCOC2)CCC1c1ncc(-c2cnc3ccccc3c2)[nH]1-
DOCK_SCAFFOLDO=C(Cn1cnc2ccccc21)N1CC[NH+](CC2CCOC2)CCC1c1nc(-c2cnc3ccccc3c2)c[nH]1-
DOCK_SCORE-16.034300-
DOCK_SCORE-22.813700-
DOCK_SCORE-10.088400-
DOCK_SCORE_INTER-19.535300-
DOCK_SCORE_INTER-18.827200-
DOCK_SCORE_INTER-11.056200-
DOCK_SCORE_INTER_KCAL-4.665928-
DOCK_SCORE_INTER_KCAL-4.496801-
DOCK_SCORE_INTER_KCAL-2.640729-
DOCK_SCORE_INTER_NORM-0.406985-
DOCK_SCORE_INTER_NORM-0.392232-
DOCK_SCORE_INTER_NORM-0.230337-
DOCK_SCORE_INTRA2.778350-
DOCK_SCORE_INTRA-3.986560-
DOCK_SCORE_INTRA0.967742-
DOCK_SCORE_INTRA_KCAL0.663598-
DOCK_SCORE_INTRA_KCAL-0.952174-
DOCK_SCORE_INTRA_KCAL0.231141-
DOCK_SCORE_INTRA_NORM0.057882-
DOCK_SCORE_INTRA_NORM-0.083053-
DOCK_SCORE_INTRA_NORM0.020161-
DOCK_SCORE_KCAL-3.829728-
DOCK_SCORE_KCAL-5.448961-
DOCK_SCORE_KCAL-2.409574-
DOCK_SCORE_NORM-0.334047-
DOCK_SCORE_NORM-0.475286-
DOCK_SCORE_NORM-0.210175-
DOCK_SCORE_RESTR0.722661-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.015055-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC34H37F3N7O4+-
DOCK_SOURCE_FORMULAC34H37F3N7O4+-
DOCK_SOURCE_FORMULAC34H37F3N7O4+-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS48.000000-
DOCK_SOURCE_HEAVY_ATOMS48.000000-
DOCK_SOURCE_HEAVY_ATOMS48.000000-
DOCK_SOURCE_LOGP3.905600-
DOCK_SOURCE_LOGP3.905600-
DOCK_SOURCE_LOGP3.905600-
DOCK_SOURCE_MW664.709000-
DOCK_SOURCE_MW664.709000-
DOCK_SOURCE_MW664.709000-
DOCK_SOURCE_NAMEOHD_TB2020_4-
DOCK_SOURCE_NAMEOHD_TB2020_4-
DOCK_SOURCE_NAMEOHD_TB2020_4-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA111.830000-
DOCK_SOURCE_TPSA111.830000-
DOCK_SOURCE_TPSA111.830000-
DOCK_STRAIN_DELTA47.810806-
DOCK_STRAIN_DELTA46.364076-
DOCK_STRAIN_DELTA38.310927-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT16-
DOCK_TARGETT18-
EXACT_MASS664.2853637440901Da
FORMULAC34H37F3N7O4+-
HBA7-
HBD2-
LOGP3.9056000000000024-
MOL_WEIGHT664.7090000000003g/mol
QED_SCORE0.2589858318935702-
ROTATABLE_BONDS8-
TPSA111.83000000000001A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T18 T18 dockmulti_91311c650f2e_T18 8
native pose available
 6.275542488399826 -10.0884 9 0.69 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 16
native pose available
 6.623908820373664 -22.8137 10 0.83 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 8
native pose available
 7.6319290184965975 -16.0343 19 0.95 - Best pose
T18 — T18 8 poses · report dockmulti_91311c650f2e_T18
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
175 6.275542488399826 -0.230337 -10.0884 5 9 9 0.69 - - - - no geometry warning; 17 clashes; 4 protein contact clashes; high strain Δ 38.3 Open pose
177 6.590816676586569 -0.297682 -14.7996 4 13 10 0.77 - - - - no geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 48.7 Open pose
174 7.52647633159325 -0.296025 -10.172 1 13 10 0.77 - - - - no geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 65.7 Open pose
176 55.08095717655768 -0.422474 -17.7921 2 10 10 0.77 - - - - no geometry warning; 11 clashes; 10 protein contact clashes Open pose
179 55.441059436710546 -0.307973 -16.8502 2 9 8 0.62 - - - - no geometry warning; 16 clashes; 8 protein contact clashes Open pose
181 55.4644396591611 -0.309166 -16.1363 1 12 9 0.69 - - - - no geometry warning; 16 clashes; 8 protein contact clashes Open pose
178 55.54832617343075 -0.355277 -17.897 4 13 11 0.85 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
180 56.73329863084768 -0.328082 -16.7695 2 9 8 0.62 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
T16 — T16 16 poses · report dockmulti_91311c650f2e_T16
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
122 6.623908820373664 -0.392232 -22.8137 2 16 10 0.83 - - - - no geometry warning; 11 clashes; 8 protein contact clashes; high strain Δ 46.4 Open pose
121 7.38657313809238 -0.321982 -16.1743 3 15 10 0.83 - - - - no geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 54.2 Open pose
126 7.493058812238245 -0.325898 -13.1866 2 15 10 0.83 - - - - no geometry warning; 10 clashes; 7 protein contact clashes; high strain Δ 67.7 Open pose
130 9.613309366169023 -0.367896 -20.2919 3 13 7 0.58 - - - - no geometry warning; 15 clashes; 15 protein contact clashes; high strain Δ 51.5 Open pose
124 54.90678412804392 -0.446751 -21.3675 4 17 12 1.00 - - - - no geometry warning; 14 clashes; 8 protein contact clashes Open pose
123 56.03713740231415 -0.361384 -18.2614 3 12 11 0.92 - - - - no geometry warning; 13 clashes; 12 protein contact clashes Open pose
129 9.063943532926253 -0.353734 -19.554 3 14 7 0.58 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 47.9 Open pose
132 9.21411647823986 -0.319689 -17.7198 2 17 11 0.92 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 60.8 Open pose
128 55.85736192058398 -0.377757 -22.9116 5 18 10 0.83 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
136 57.05145470516479 -0.357664 -15.5151 5 10 10 0.83 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
127 57.38136765086828 -0.397318 -18.2109 3 15 11 0.92 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
135 57.95106297431023 -0.442919 -19.3927 3 16 9 0.75 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
133 59.169384455664925 -0.38743 -14.5111 2 17 11 0.92 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
131 59.78931090831168 -0.294202 -15.3285 5 15 7 0.58 - - - - yes excluded; geometry warning; 14 clashes; 3 protein clashes Open pose
125 61.46460320297299 -0.459124 -21.609 3 17 9 0.75 - - - - yes excluded; geometry warning; 16 clashes; 4 protein clashes Open pose
134 63.28921586966261 -0.401364 -20.4469 2 14 10 0.83 - - - - yes excluded; geometry warning; 15 clashes; 5 protein clashes Open pose
T03 — T03 8 poses · report dockmulti_91311c650f2e_T03
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
233 7.6319290184965975 -0.406985 -16.0343 1 20 19 0.95 0.00 0.00 0.00 - no geometry warning; 12 clashes; 11 protein contact clashes; high strain Δ 47.8 Open pose
232 8.98296648088481 -0.479979 -19.3352 0 18 14 0.70 0.00 0.00 0.00 - no geometry warning; 17 clashes; 11 protein contact clashes; high strain Δ 56.3 Open pose
235 9.632875282411014 -0.40778 -18.0707 0 20 18 0.90 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 42.5 Open pose
238 58.70619646020666 -0.542864 -22.7362 0 17 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
234 58.81723665573986 -0.554031 -24.3529 2 17 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose
237 59.02381195613867 -0.478612 -20.8327 0 21 17 0.85 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 3 protein clashes Open pose
239 59.638485396091426 -0.469957 -20.6378 3 12 10 0.50 0.14 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 3 protein clashes Open pose
236 62.04718782650286 -0.46491 -23.565 2 13 11 0.55 0.14 0.20 0.20 - yes excluded; geometry warning; 19 clashes; 4 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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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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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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