FAIRMol

OHD_TB2020_4

ID 403

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-PIKZIKFNSA-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
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.431063-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENT_ID1-
DOCK_FINAL_RANK7.046093-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER601-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.641520-
DOCK_POSE_COUNT32-
DOCK_PRE_RANK5.030426-
DOCK_PRIMARY_POSE_ID187-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:ASP22;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:TYR122;A:VAL116;A:VAL9-
DOCK_SCAFFOLDO=C(Cn1cnc2ccccc21)N1CC[NH+](CC2CCOC2)CCC1c1nc(-c2cnc3ccccc3c2)c[nH]1-
DOCK_SCORE-20.398400-
DOCK_SCORE_INTER-20.691000-
DOCK_SCORE_INTER_KCAL-4.941963-
DOCK_SCORE_INTER_NORM-0.431063-
DOCK_SCORE_INTRA0.292666-
DOCK_SCORE_INTRA_KCAL0.069902-
DOCK_SCORE_INTRA_NORM0.006097-
DOCK_SCORE_KCAL-4.872076-
DOCK_SCORE_NORM-0.424966-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FORMULAC34H37F3N7O4+-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS48.000000-
DOCK_SOURCE_LOGP3.905600-
DOCK_SOURCE_MW664.709000-
DOCK_SOURCE_NAMEOHD_TB2020_4-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA111.830000-
DOCK_STRAIN_DELTA45.594452-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
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
T02 T02 dockmulti_91311c650f2e_T02 32
native pose available
 7.046093362648266 -20.3984 16 0.76 - Best pose
T02 — T02 32 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
187 7.046093362648266 -0.431063 -20.3984 3 19 16 0.76 0.20 0.20 0.20 - no geometry warning; 14 clashes; 8 protein contact clashes; high strain Δ 45.6 Open pose
192 8.301853465505781 -0.68842 -34.8191 1 19 15 0.71 0.00 0.00 0.00 - no geometry warning; 18 clashes; 6 protein contact clashes; high strain Δ 67.6 Open pose
202 8.976375468270309 -0.678732 -34.2898 2 18 15 0.71 0.00 0.00 0.00 - no geometry warning; 14 clashes; 12 protein contact clashes; high strain Δ 62.2 Open pose
188 9.223038280546254 -0.672846 -32.4578 3 17 14 0.67 0.00 0.00 0.00 - no geometry warning; 15 clashes; 11 protein contact clashes; high strain Δ 68.0 Open pose
183 8.920792978032921 -0.468095 -23.8212 3 18 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 63.0 Open pose
211 8.934057498477912 -0.483102 -20.5776 2 18 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 57.9 Open pose
207 9.325230625292011 -0.440129 -23.2304 2 18 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 50.3 Open pose
212 9.385367662612062 -0.62104 -35.6412 2 17 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 60.9 Open pose
199 9.410970109148568 -0.478647 -23.4774 2 17 14 0.67 0.20 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 46.4 Open pose
206 10.349143355721466 -0.496709 -21.7436 2 20 17 0.81 0.20 0.20 0.20 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 48.4 Open pose
196 10.39185985277802 -0.618847 -35.7257 3 18 14 0.67 0.20 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 62.1 Open pose
208 10.631188150812196 -0.636884 -30.1304 2 20 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 45.1 Open pose
209 10.710915049189657 -0.52021 -24.3728 2 17 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 64.1 Open pose
189 11.412782731469997 -0.574283 -23.0905 4 22 18 0.86 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 74.3 Open pose
200 12.214373195383741 -0.512721 -22.0882 3 21 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 62.6 Open pose
182 56.82333232190206 -0.562452 -23.8934 1 22 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
181 56.88822499216723 -0.533815 -19.5825 3 17 13 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
186 57.83149268842095 -0.479602 -21.0113 1 21 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
190 58.14900221408901 -0.478899 -23.0511 3 17 14 0.67 0.20 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
191 58.36531787474969 -0.454564 -23.0836 1 20 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
193 58.36765447112206 -0.520084 -27.0871 3 19 15 0.71 0.20 0.20 0.40 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
184 59.22330110573434 -0.659759 -32.7018 2 21 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 3 protein clashes Open pose
198 59.30599947461544 -0.697567 -35.2811 3 18 15 0.71 0.20 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 3 protein clashes Open pose
185 59.56808735675028 -0.501855 -17.703 1 20 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 19 clashes; 2 protein clashes Open pose
195 60.411848818224065 -0.483316 -18.7886 4 21 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 3 protein clashes Open pose
205 60.81533695131229 -0.436882 -20.7428 2 18 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 3 protein clashes Open pose
197 61.0094885057823 -0.461746 -22.9093 5 22 18 0.86 0.20 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 3 protein clashes Open pose
203 61.1549820307581 -0.64994 -24.6222 3 18 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 3 protein clashes Open pose
194 61.88390246438668 -0.467841 -12.3449 4 20 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 3 protein clashes Open pose
204 62.63660517967377 -0.56848 -23.9005 2 19 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 4 protein clashes Open pose
201 63.44833780916627 -0.520395 -19.0647 4 16 13 0.62 0.00 0.20 0.20 - yes excluded; hard geometry fail; 1 severe clash; 5 protein clashes Open pose
210 70.09249765129265 -0.47322 -15.9495 2 20 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 9 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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