FAIRMol

OHD_TB2020_5

ID 197

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (22)
2D structure

SMILES: COc1nc2ccccc2cc1-c1cnc([C@@H]2C[N@H+](C[C@H]3CCOC3)CCN2C(=O)n2c(C(F)(F)F)nc3ccccc32)[nH]1

Formula: C31H31F3N7O3+ | MW: 606.6290000000002

LogP: 3.948400000000003 | TPSA: 102.60000000000001

HBA/HBD: 6/2 | RotB: 5

InChIKey: NOSHSCWITBEXIX-BCHFMIIMSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Trifluoromethyl Clear highlight

Bio motif

N-Methyl amide ×2 Nucleoside sugar H-bond acceptor N ×6 H-bond acceptor O ×3 H-bond donor ×2 Gatekeeper aromatic ×2 Metal chelator ×2 P-gp efflux flag

Functional group

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

Ring system

Benzene ×2 Pyridine Quinoline Imidazole Piperazine Tetrahydrofuran Hexahydropyrimidine Tetrahydropyrimidine
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.503435-
DOCK_BASE_INTER_RANK-0.494608-
DOCK_BASE_INTER_RANK-0.392755-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK4.630210-
DOCK_FINAL_RANK7.619680-
DOCK_FINAL_RANK5.794697-
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:ALA101-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER871-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.628416-
DOCK_MAX_CLASH_OVERLAP0.651576-
DOCK_MAX_CLASH_OVERLAP0.628174-
DOCK_POSE_COUNT10-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK3.517296-
DOCK_PRE_RANK5.478575-
DOCK_PRE_RANK4.815607-
DOCK_PRIMARY_POSE_ID219-
DOCK_PRIMARY_POSE_ID3565-
DOCK_PRIMARY_POSE_ID34780-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:THR54;A:TRP47;A:VAL156;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA90;A:ARG74;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO187;A:PRO212;A:PRO213;A:SER86;A:SER87;A:TYR210;A:VAL88-
DOCK_SCAFFOLDO=C(N1CC[NH+](CC2CCOC2)CC1c1ncc(-c2cnc3ccccc3c2)[nH]1)n1cnc2ccccc21-
DOCK_SCAFFOLDO=C(N1CCN(CC2CCOC2)CC1c1[nH]c(-c2cnc3ccccc3c2)c[nH+]1)n1cnc2ccccc21-
DOCK_SCAFFOLDO=C(N1CC[NH+](CC2CCOC2)CC1c1nc(-c2cnc3ccccc3c2)c[nH]1)n1cnc2ccccc21-
DOCK_SCORE-20.642900-
DOCK_SCORE-15.705900-
DOCK_SCORE-18.067800-
DOCK_SCORE_INTER-22.151100-
DOCK_SCORE_INTER-21.762800-
DOCK_SCORE_INTER-17.281200-
DOCK_SCORE_INTER_KCAL-5.290702-
DOCK_SCORE_INTER_KCAL-5.197958-
DOCK_SCORE_INTER_KCAL-4.127545-
DOCK_SCORE_INTER_NORM-0.503435-
DOCK_SCORE_INTER_NORM-0.494608-
DOCK_SCORE_INTER_NORM-0.392755-
DOCK_SCORE_INTRA1.508190-
DOCK_SCORE_INTRA6.056860-
DOCK_SCORE_INTRA-0.786566-
DOCK_SCORE_INTRA_KCAL0.360225-
DOCK_SCORE_INTRA_KCAL1.446657-
DOCK_SCORE_INTRA_KCAL-0.187868-
DOCK_SCORE_INTRA_NORM0.034277-
DOCK_SCORE_INTRA_NORM0.137656-
DOCK_SCORE_INTRA_NORM-0.017877-
DOCK_SCORE_KCAL-4.930474-
DOCK_SCORE_KCAL-3.751291-
DOCK_SCORE_KCAL-4.315422-
DOCK_SCORE_NORM-0.469158-
DOCK_SCORE_NORM-0.356952-
DOCK_SCORE_NORM-0.410632-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
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_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC31H31F3N7O3+-
DOCK_SOURCE_FORMULAC31H31F3N7O3+-
DOCK_SOURCE_FORMULAC31H31F3N7O3+-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS44.000000-
DOCK_SOURCE_HEAVY_ATOMS44.000000-
DOCK_SOURCE_HEAVY_ATOMS44.000000-
DOCK_SOURCE_LOGP3.948400-
DOCK_SOURCE_LOGP4.784600-
DOCK_SOURCE_LOGP3.948400-
DOCK_SOURCE_MW606.629000-
DOCK_SOURCE_MW606.629000-
DOCK_SOURCE_MW606.629000-
DOCK_SOURCE_NAMEOHD_TB2020_5-
DOCK_SOURCE_NAMEOHD_TB2020_5-
DOCK_SOURCE_NAMEOHD_TB2020_5-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA102.600000-
DOCK_SOURCE_TPSA102.650000-
DOCK_SOURCE_TPSA102.600000-
DOCK_STRAIN_DELTA30.548564-
DOCK_STRAIN_DELTA47.685083-
DOCK_STRAIN_DELTA28.318178-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT16-
EXACT_MASS606.24349893209Da
FORMULAC31H31F3N7O3+-
HBA6-
HBD2-
LOGP3.948400000000003-
MOL_WEIGHT606.6290000000002g/mol
QED_SCORE0.3143837441034178-
ROTATABLE_BONDS5-
TPSA102.60000000000001A^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
T02 T02 dockmulti_91311c650f2e_T02 10
native pose available
 4.6302099942158925 -20.6429 16 0.76 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 4
native pose available
 5.794697303459581 -18.0678 12 1.00 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 8
native pose available
 7.619680315638954 -15.7059 14 0.70 - Best pose
T02 — T02 10 poses · report dockmulti_91311c650f2e_T02
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
219 4.6302099942158925 -0.503435 -20.6429 0 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 30.5 Open pose
217 6.116056632700398 -0.50366 -23.1694 0 20 16 0.76 0.00 0.00 0.00 - no geometry warning; 15 clashes; 9 protein contact clashes; high strain Δ 24.6 Open pose
213 8.172789639007322 -0.580209 -26.3337 3 20 16 0.76 0.00 0.00 0.00 - no geometry warning; 16 clashes; 12 protein contact clashes; high strain Δ 41.2 Open pose
215 9.068038958891496 -0.603154 -21.3249 3 18 15 0.71 0.00 0.00 0.00 - no geometry warning; 17 clashes; 15 protein contact clashes; high strain Δ 40.0 Open pose
222 8.07721139061682 -0.516534 -17.9777 1 16 11 0.52 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 48.9 Open pose
220 9.438224068420311 -0.602712 -19.2251 2 21 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 51.6 Open pose
214 9.96079017008822 -0.520144 -26.0539 2 20 16 0.76 0.00 0.00 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 40.7 Open pose
216 11.234574649205847 -0.49917 -18.3088 2 20 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 3 protein clashes; high strain Δ 42.6 Open pose
221 12.806466053653423 -0.59562 -21.5257 3 18 15 0.71 0.20 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 68.4 Open pose
218 58.63076534262176 -0.579693 -21.4408 3 16 11 0.52 0.20 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
T16 — T16 4 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
139 5.794697303459581 -0.392755 -18.0678 3 15 12 1.00 - - - - no geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 28.3 Open pose
140 9.672599851697436 -0.400196 -15.5328 5 18 9 0.75 - - - - no geometry warning; 12 clashes; 13 protein contact clashes; high strain Δ 73.3 Open pose
137 8.575914499429317 -0.396661 -16.5688 2 16 9 0.75 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 53.1 Open pose
138 58.913850953012265 -0.516596 -20.5496 3 15 8 0.67 - - - - yes excluded; geometry warning; 12 clashes; 2 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
247 7.619680315638954 -0.494608 -15.7059 0 17 14 0.70 0.00 0.00 0.00 - no geometry warning; 15 clashes; 9 protein contact clashes; high strain Δ 47.7 Open pose
241 10.053624366210254 -0.560046 -30.1296 1 13 10 0.50 0.00 0.00 0.00 - no geometry warning; 14 clashes; 19 protein contact clashes; high strain Δ 45.9 Open pose
240 7.341478671968607 -0.584644 -25.7145 1 18 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 34.3 Open pose
245 8.881429646481902 -0.573363 -19.1523 1 18 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 39.4 Open pose
246 10.489749462601512 -0.608072 -18.308 2 20 18 0.90 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 64.2 Open pose
244 11.559469917061858 -0.579467 -23.8198 3 14 12 0.60 0.14 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 42.4 Open pose
242 12.209807756178435 -0.581409 -25.4869 1 21 17 0.85 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 4 protein clashes; high strain Δ 30.2 Open pose
243 63.24444273701941 -0.606511 -27.6238 3 15 12 0.60 0.14 0.20 0.20 - yes excluded; geometry warning; 11 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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