FAIRMol

OHD_MV-40

ID 1721

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

SMILES: NC1=NC(=[NH2+])N(c2ccc(C(=O)O)cc2)[C@]2(CCC[N@@H+](Cc3ccccc3)C2)N1

Formula: C21H26N6O2+2 | MW: 394.4790000000001

LogP: -1.2005999999999954 | TPSA: 120.98

HBA/HBD: 3/5 | RotB: 4

InChIKey: JNCRSPPZPWOPDS-NRFANRHFSA-P

Recognized patterns

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

Bio motif

H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×5 Gatekeeper aromatic ×2 Ionizable base ×3 Metal chelator ×5 P-gp efflux flag

Functional group

Carbonyl Carboxylic acid Primary amine Secondary amine Tertiary amine Amidine ×2 Guanidine Imine

Ring system

Benzene ×2 Piperidine Pipecolinyl ring
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.956064-
DOCK_BASE_INTER_RANK-0.704832-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK6.148883-
DOCK_FINAL_RANK6.477374-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2121-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER951-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR981-
DOCK_IFP::B:ALA2441-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:ILE2471-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS2161-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:VAL2171-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.631748-
DOCK_MAX_CLASH_OVERLAP0.631656-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK4.049643-
DOCK_PRE_RANK4.126052-
DOCK_PRIMARY_POSE_ID15167-
DOCK_PRIMARY_POSE_ID34606-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_RESIDUE_CONTACTSA:ALA212;A:ALA96;A:ARG14;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TYR174;A:TYR98-
DOCK_RESIDUE_CONTACTSB:ALA244;B:ARG74;B:ASN208;B:ASN245;B:GLY214;B:GLY215;B:GLY246;B:ILE247;B:LYS211;B:LYS216;B:MET70;B:PRO212;B:PRO213;B:VAL217-
DOCK_SCAFFOLD[NH2+]=C1N=CNC2(CCC[NH+](Cc3ccccc3)C2)N1c1ccccc1-
DOCK_SCAFFOLD[NH2+]=C1N=CNC2(CCC[NH+](Cc3ccccc3)C2)N1c1ccccc1-
DOCK_SCORE-26.026400-
DOCK_SCORE-19.840100-
DOCK_SCORE_INTER-27.725900-
DOCK_SCORE_INTER-20.440100-
DOCK_SCORE_INTER_KCAL-6.622220-
DOCK_SCORE_INTER_KCAL-4.882036-
DOCK_SCORE_INTER_NORM-0.956064-
DOCK_SCORE_INTER_NORM-0.704832-
DOCK_SCORE_INTRA1.699420-
DOCK_SCORE_INTRA0.600028-
DOCK_SCORE_INTRA_KCAL0.405900-
DOCK_SCORE_INTRA_KCAL0.143314-
DOCK_SCORE_INTRA_NORM0.058601-
DOCK_SCORE_INTRA_NORM0.020691-
DOCK_SCORE_KCAL-6.216302-
DOCK_SCORE_KCAL-4.738729-
DOCK_SCORE_NORM-0.897464-
DOCK_SCORE_NORM-0.684142-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
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_T15_top1000.sdf-
DOCK_SOURCE_FORMULAC21H26N6O2+2-
DOCK_SOURCE_FORMULAC21H26N6O2+2-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_LOGP-1.200600-
DOCK_SOURCE_LOGP-1.200600-
DOCK_SOURCE_MW394.479000-
DOCK_SOURCE_MW394.479000-
DOCK_SOURCE_NAMEOHD_MV-40-
DOCK_SOURCE_NAMEOHD_MV-40-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA120.980000-
DOCK_SOURCE_TPSA120.980000-
DOCK_STRAIN_DELTA46.987328-
DOCK_STRAIN_DELTA51.188688-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT08-
DOCK_TARGETT15-
EXACT_MASS394.21062691218003Da
FORMULAC21H26N6O2+2-
HBA3-
HBD5-
LOGP-1.2005999999999954-
MOL_WEIGHT394.4790000000001g/mol
QED_SCORE0.44609526361249446-
ROTATABLE_BONDS4-
TPSA120.98A^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
T08 T08 dockmulti_91311c650f2e_T08 4
native pose available
 6.148882667942042 -26.0264 7 0.37 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 4
native pose available
 6.47737352965288 -19.8401 8 0.62 - Best pose
T08 — T08 4 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
2314 6.148882667942042 -0.956064 -26.0264 7 9 7 0.37 0.17 0.40 0.40 - no geometry warning; 12 clashes; 8 protein contact clashes; high strain Δ 47.0 Open pose
2315 9.166773003109503 -0.915773 -18.1585 10 20 15 0.79 0.33 0.60 0.60 - no geometry warning; 15 clashes; 16 protein contact clashes; high strain Δ 49.1 Open pose
2317 9.316497850612134 -1.10236 -26.7722 12 20 15 0.79 0.50 0.80 0.80 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 40.8 Open pose
2316 60.869849173938015 -0.5181 -10.1875 8 16 13 0.68 0.67 0.80 0.80 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
T15 — T15 4 poses · report dockmulti_91311c650f2e_T15
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
3764 6.47737352965288 -0.704832 -19.8401 9 14 8 0.62 - - - - no geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 51.2 Open pose
3765 7.043685043807049 -0.613141 -17.1434 5 16 7 0.54 - - - - no geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 55.0 Open pose
3766 6.871826998029667 -0.828932 -24.4114 6 14 10 0.77 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 37.0 Open pose
3767 56.553020641312855 -0.712474 -18.7991 5 17 8 0.62 - - - - yes excluded; geometry warning; 11 clashes; 2 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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