FAIRMol

OSA_Lib_68

ID 1648

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (28)
2D structure

SMILES: C[NH+](C)[C@@]12CC[N@H+](CC(N)=O)[C@@H]([C@@H](c3ccc(Cl)cc3)C1)[C@H](c1ccc(Cl)cc1)C2

Formula: C24H31Cl2N3O+2 | MW: 448.4380000000001

LogP: 1.6804000000000008 | TPSA: 51.97

HBA/HBD: 1/3 | RotB: 5

InChIKey: CVIGCSYDCXORNJ-BRGGYGINSA-P

Recognized patterns

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

Bio motif

H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Primary amine Chlorine ×2

Ring system

Benzene ×2 Cyclohexane Azepane ×2
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.624109-
DOCK_BASE_INTER_RANK-0.638702-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK4.494989-
DOCK_FINAL_RANK3.489241-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA2121-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER861-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.614211-
DOCK_MAX_CLASH_OVERLAP0.614610-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT20-
DOCK_PRE_RANK3.775968-
DOCK_PRE_RANK3.076419-
DOCK_PRIMARY_POSE_ID13477-
DOCK_PRIMARY_POSE_ID35704-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA212;A:ARG14;A:LEU208;A:LEU209;A:LYS13;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:TYR98-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ARG74;A:ASN208;A:GLY85;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:SER86;A:TYR210;A:VAL88-
DOCK_SCAFFOLDc1ccc(C2CC3CC[NH2+]C2C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3CC[NH2+]C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-20.252300-
DOCK_SCORE-20.769900-
DOCK_SCORE_INTER-18.723300-
DOCK_SCORE_INTER-19.161100-
DOCK_SCORE_INTER_KCAL-4.471985-
DOCK_SCORE_INTER_KCAL-4.576552-
DOCK_SCORE_INTER_NORM-0.624109-
DOCK_SCORE_INTER_NORM-0.638702-
DOCK_SCORE_INTRA-1.549260-
DOCK_SCORE_INTRA-1.608870-
DOCK_SCORE_INTRA_KCAL-0.370035-
DOCK_SCORE_INTRA_KCAL-0.384272-
DOCK_SCORE_INTRA_NORM-0.051642-
DOCK_SCORE_INTRA_NORM-0.053629-
DOCK_SCORE_KCAL-4.837181-
DOCK_SCORE_KCAL-4.960808-
DOCK_SCORE_NORM-0.675077-
DOCK_SCORE_NORM-0.692331-
DOCK_SCORE_RESTR0.020216-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000674-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC24H31Cl2N3O+2-
DOCK_SOURCE_FORMULAC24H31Cl2N3O+2-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP1.680400-
DOCK_SOURCE_LOGP1.680400-
DOCK_SOURCE_MW448.438000-
DOCK_SOURCE_MW448.438000-
DOCK_SOURCE_NAMEOSA_Lib_68-
DOCK_SOURCE_NAMEOSA_Lib_68-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA51.970000-
DOCK_SOURCE_TPSA51.970000-
DOCK_STRAIN_DELTA23.983683-
DOCK_STRAIN_DELTA18.880368-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT08-
DOCK_TARGETT16-
EXACT_MASS447.18332081218Da
FORMULAC24H31Cl2N3O+2-
HBA1-
HBD3-
LOGP1.6804000000000008-
MOL_WEIGHT448.4380000000001g/mol
QED_SCORE0.6409033525382196-
ROTATABLE_BONDS5-
TPSA51.97A^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
T16 T16 dockmulti_91311c650f2e_T16 20
native pose available
 3.489241158179233 -20.7699 9 0.75 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 8
native pose available
 4.494989461556778 -20.2523 9 0.47 - Best pose
T16 — T16 20 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
1063 3.489241158179233 -0.638702 -20.7699 4 14 9 0.75 - - - - no geometry warning; 11 clashes; 4 protein contact clashes; moderate strain Δ 18.9 Open pose
1067 3.8005463888203055 -0.587953 -16.0312 2 14 9 0.75 - - - - no geometry warning; 11 clashes; 3 protein contact clashes; high strain Δ 30.0 Open pose
1071 4.0188503824868755 -0.651094 -18.7681 2 13 9 0.75 - - - - no geometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 21.7 Open pose
1070 4.749325689675589 -0.709915 -23.1849 4 14 9 0.75 - - - - no geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 23.5 Open pose
1077 5.02828670915213 -0.828266 -25.4786 5 14 9 0.75 - - - - no geometry warning; 11 clashes; 8 protein contact clashes; high strain Δ 27.0 Open pose
1079 5.371555070095162 -0.564211 -17.1814 1 13 8 0.67 - - - - no geometry warning; 12 clashes; 10 protein contact clashes; moderate strain Δ 16.6 Open pose
1075 5.488476788122449 -0.648739 -16.6338 3 13 8 0.67 - - - - no geometry warning; 14 clashes; 8 protein contact clashes; high strain Δ 22.5 Open pose
1064 5.880783998935789 -0.762479 -22.5416 4 13 8 0.67 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 23.4 Open pose
1069 6.509860418563349 -0.770273 -21.5089 3 16 9 0.75 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 18.7 Open pose
1076 55.19478136276498 -0.731334 -21.8786 4 14 8 0.67 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
1073 55.20360475197135 -0.680544 -20.1153 2 15 7 0.58 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1061 55.879984139178454 -0.758598 -22.8602 5 15 8 0.67 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
1078 56.274494193507174 -0.645771 -19.5445 3 13 9 0.75 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
1066 57.309725471311864 -0.659284 -20.9064 3 13 9 0.75 - - - - yes excluded; geometry warning; 10 clashes; 2 protein clashes Open pose
1074 57.675419946738984 -0.701628 -21.5916 4 16 9 0.75 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
1065 57.72368594493542 -0.724259 -20.9994 4 12 6 0.50 - - - - yes excluded; geometry warning; 11 clashes; 3 protein clashes Open pose
1072 58.38251674348037 -0.620994 -17.5946 3 14 6 0.50 - - - - yes excluded; geometry warning; 11 clashes; 3 protein clashes Open pose
1062 58.8858787467478 -0.728565 -20.852 3 18 9 0.75 - - - - yes excluded; geometry warning; 12 clashes; 3 protein clashes Open pose
1068 59.13544645534879 -0.878559 -21.3921 6 15 7 0.58 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
1080 60.937583988346894 -0.806893 -20.225 5 15 7 0.58 - - - - yes excluded; geometry warning; 13 clashes; 2 protein clashes Open pose
T08 — T08 8 poses · report dockmulti_91311c650f2e_T08
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
624 4.494989461556778 -0.624109 -20.2523 2 11 9 0.47 0.00 0.20 0.20 - no geometry warning; 11 clashes; 6 protein contact clashes; high strain Δ 24.0 Open pose
622 4.758755295527568 -0.62725 -18.368 3 12 8 0.42 0.17 0.20 0.20 - no geometry warning; 10 clashes; 9 protein contact clashes; moderate strain Δ 18.1 Open pose
623 5.817722494835567 -0.648712 -21.6326 1 11 8 0.42 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 20.0 Open pose
626 56.984110411647876 -0.770516 -22.8211 4 14 10 0.53 0.17 0.40 0.40 - yes excluded; geometry warning; 11 clashes; 2 protein clashes Open pose
625 58.002570073487156 -0.717005 -21.3779 3 12 9 0.47 0.17 0.40 0.40 - yes excluded; geometry warning; 11 clashes; 2 protein clashes Open pose
621 58.47216295391583 -0.897118 -22.3645 2 18 16 0.84 0.00 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
627 59.38836693712599 -1.00953 -27.4714 2 17 15 0.79 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 3 protein clashes Open pose
628 59.821323151188004 -0.713147 -4.85127 1 21 15 0.79 0.00 0.20 0.20 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.
Loading…

⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.