Ligand profile
CHEMBL2372190
Bioactivity hit from ChEMBL on a similar protein.
Bound to: P35318
Via homolog
pchembl
8.38
~4.2 nM
Mol. weight
3468.03 Da
Permeability
Check
PAINS
Clean
Identifiers
Database identifiers and provenance.
- Ligand ID
CHEMBL2372190- UniProt (similar protein)
P06881- pchembl
- 8.380 (~4.2 nM)
- Target protein
- P35318
Structure
2D representation rendered from SMILES.
Physicochemical properties
Computed with RDKit from SMILES.
Molecular weight
3468.03 Da
LogP (Crippen)
-11.12
H-bond donors
46
H-bond acceptors
43
TPSA
1331.55 Ų
Rotatable bonds
105
Aromatic rings
6 / 9
Heavy atoms
247
Fraction sp³ C
0.59
Formula
C₁₆₂H₂₄₈N₄₄O₄₁
Drug-likeness
Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.
Permeability proxy
Check
Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.
- TPSA ≤ 90 Ų 1331.5
- −1 ≤ LogP ≤ 5 -11.12
Lipinski's Rule of Five
Fail
3 violations
- MW ≤ 500 Da 3468.0
- LogP ≤ 5 -11.12
- H-bond donors ≤ 5 46
- H-bond acceptors ≤ 10 43
Veber's rules
Fail
- Rotatable bonds ≤ 10 105
- TPSA ≤ 140 Ų 1331.5
PAINS
Clean
No PAINS structural alerts detected.
Chemical representations
Canonical representations for cheminformatics workflows.
SMILES
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C1Cc2ccccc2C1)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C1Cc2ccccc2C1)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChI
InChI=1S/C162H248N44O41/c1-80(2)60-107(183-121(214)75-176-134(220)88(17)180-141(227)108(61-81(3)4)189-139(225)104(50-36-56-172-161(168)246)185-144(230)112(68-99-72-170-79-179-99)193-157(243)131(91(20)210)203-155(241)128(86(13)14)199-147(233)111(182-92(21)211)67-98-71-174-101-47-31-30-46-100(98)101)142(228)190-109(62-82(5)6)143(229)196-116(78-208)149(235)186-105(51-37-57-173-162(169)247)140(226)195-115(77-207)136(222)177-73-120(213)175-74-122(215)197-126(84(9)10)154(240)200-127(85(11)12)153(239)187-103(49-33-35-55-171-160(166)167)137(223)184-102(48-32-34-54-163)138(224)192-113(69-119(164)212)145(231)191-110(64-94-42-26-23-27-43-94)146(232)201-129(87(15)16)159(245)206-59-39-53-118(206)151(237)202-130(90(19)209)156(242)194-114(70-124(217)218)148(234)198-125(83(7)8)152(238)178-76-123(216)205-58-38-52-117(205)150(236)204-132(97-65-95-44-28-29-45-96(95)66-97)158(244)181-89(18)135(221)188-106(133(165)219)63-93-40-24-22-25-41-93/h22-31,40-47,71-72,79-91,97,102-118,125-132,174,207-210H,32-39,48-70,73-78,163H2,1-21H3,(H2,164,212)(H2,165,219)(H,170,179)(H,175,213)(H,176,220)(H,177,222)(H,178,238)(H,180,227)(H,181,244)(H,182,211)(H,183,214)(H,184,223)(H,185,230)(H,186,235)(H,187,239)(H,188,221)(H,189,225)(H,190,228)(H,191,231)(H,192,224)(H,193,243)(H,194,242)(H,195,226)(H,196,229)(H,197,215)(H,198,234)(H,199,233)(H,200,240)(H,201,232)(H,202,237)(H,203,241)(H,204,236)(H,217,218)(H4,166,167,171)(H3,168,172,246)(H3,169,173,247)/t88-,89-,90+,91+,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,125-,126-,127-,128-,129-,130-,131-,132-/m0/s1InChI=1S/C162H248N44O41/c1-80(2)60-107(183-121(214)75-176-134(220)88(17)180-141(227)108(61-81(3)4)189-139(225)104(50-36-56-172-161(168)246)185-144(230)112(68-99-72-170-79-179-99)193-157(243)131(91(20)210)203-155(241)128(86(13)14)199-147(233)111(182-92(21)211)67-98-71-174-101-47-31-30-46-100(98)101)142(228)190-109(62-82(5)6)143(229)196-116(78-208)149(235)186-105(51-37-57-173-162(169)247)140(226)195-115(77-207)136(222)177-73-120(213)175-74-122(215)197-126(84(9)10)154(240)200-127(85(11)12)153(239)187-103(49-33-35-55-171-160(166)167)137(223)184-102(48-32-34-54-163)138(224)192-113(69-119(164)212)145(231)191-110(64-94-42-26-23-27-43-94)146(232)201-129(87(15)16)159(245)206-59-39-53-118(206)151(237)202-130(90(19)209)156(242)194-114(70-124(217)218)148(234)198-125(83(7)8)152(238)178-76-123(216)205-58-38-52-117(205)150(236)204-132(97-65-95-44-28-29-45-96(95)66-97)158(244)181-89(18)135(221)188-106(133(165)219)63-93-40-24-22-25-41-93/h22-31,40-47,71-72,79-91,97,102-118,125-132,174,207-210H,32-39,48-70,73-78,163H2,1-21H3,(H2,164,212)(H2,165,219)(H,170,179)(H,175,213)(H,176,220)(H,177,222)(H,178,238)(H,180,227)(H,181,244)(H,182,211)(H,183,214)(H,184,223)(H,185,230)(H,186,235)(H,187,239)(H,188,221)(H,189,225)(H,190,228)(H,191,231)(H,192,224)(H,193,243)(H,194,242)(H,195,226)(H,196,229)(H,197,215)(H,198,234)(H,199,233)(H,200,240)(H,201,232)(H,202,237)(H,203,241)(H,204,236)(H,217,218)(H4,166,167,171)(H3,168,172,246)(H3,169,173,247)/t88-,89-,90+,91+,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,125-,126-,127-,128-,129-,130-,131-,132-/m0/s1
InChIKey
VUUVMIDUKIKCEU-SOPDNQSPSA-NVUUVMIDUKIKCEU-SOPDNQSPSA-N
Provenance
Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.
- Method
- LigQ domain
- Source
- ChEMBL
- Binding sites
- PF00214
External resources
Open this ligand in third-party databases and cheminformatics tools.
- ChEMBL ChEMBL compound CHEMBL2372190 →
- UniProt UniProt P06881 (homolog) →
- PubChem PubChem (by InChIKey) →
- Cheminformatics SwissADME prediction →
- Cheminformatics SwissTargetPrediction →
- Web Google Scholar (search “CHEMBL2372190”) →
Other ligands for this protein
Quick navigation to other ligands bound to P35318.
ChEMBL 99
Compounds with measured inhibitory activity on this target (higher pchembl = more potent).
Compound
Potency (pchembl)
ZINC 50
Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).
Compound
Similarity (Tanimoto)